Dong-Qing Wei - Publications

Affiliations: 
Department of Bioinformatics and Biological Statistics Shanghai Jiao Tong University, Shanghai, Shanghai Shi, China 

353 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Kaushik AC, Sahi S, Wei DQ. Computational Methods for Structure-Based Drug Design Through System Biology. Methods in Molecular Biology (Clifton, N.J.). 2385: 161-174. PMID 34888721 DOI: 10.1007/978-1-0716-1767-0_9  1
2022 Lodhi MS, Shaheen A, Khan MT, Shafiq MI, Samra ZQ, Wei DQ. A novel method of affinity purification and characterization of polygalacturonase of Aspergillus flavus by galacturonic acid engineered magnetic nanoparticle. Food Chemistry. 372: 131317. PMID 34818738 DOI: 10.1016/j.foodchem.2021.131317  1
2021 Khan A, Mohammad A, Haq I, Nasar M, Ahmad W, Yousafi Q, Suleman M, Ahmad S, Albutti A, Khan T, Marafie SK, Alshawaf E, Ali SS, Abubaker J, Wei DQ. Structural-Dynamics and Binding Analysis of RBD from SARS-CoV-2 Variants of Concern (VOCs) and GRP78 Receptor Revealed Basis for Higher Infectivity. Microorganisms. 9. PMID 34835456 DOI: 10.3390/microorganisms9112331  1
2021 Haq AU, Khan A, Khan J, Irum S, Waheed Y, Ahmad S, Nizam-Uddin N, Albutti A, Zaman N, Hussain Z, Ali SS, Waseem M, Kanwal F, Wei DQ, Wang Q. Annotation of Potential Vaccine Targets and Design of a Multi-Epitope Subunit Vaccine against through Reverse Vaccinology and Validation through an Agent-Based Modeling Approach. Vaccines. 9. PMID 34835260 DOI: 10.3390/vaccines9111327  1
2021 Suleman M, Ul Qamar MT, Kiran, Rasool S, Rasool A, Albutti A, Alsowayeh N, Alwashmi ASS, Aljasir MA, Ahmad S, Hussain Z, Rizwan M, Ali SS, Khan A, Wei DQ. Immunoinformatics and Immunogenetics-Based Design of Immunogenic Peptides Vaccine against the Emerging Tick-Borne Encephalitis Virus (TBEV) and Its Validation through In Silico Cloning and Immune Simulation. Vaccines. 9. PMID 34835141 DOI: 10.3390/vaccines9111210  1
2021 Humayun F, Khan A, Ahmad S, Yuchen W, Wei G, Nizam-Uddin N, Hussain Z, Khan W, Zaman N, Rizwan M, Waseem M, Wei DQ. Abrogation of SARS-CoV-2 interaction with host (NRP1) neuropilin-1 receptor through high-affinity marine natural compounds to curtail the infectivity: A structural-dynamics data. Computers in Biology and Medicine. 104714. PMID 34772509 DOI: 10.1016/j.compbiomed.2021.104714  1
2021 Khan A, Ahsan O, Wei DQ, Ansari JK, Najmi MH, Muhammad K, Waheed Y. Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication. Molecules (Basel, Switzerland). 26. PMID 34770842 DOI: 10.3390/molecules26216433  1
2021 Mou K, Mukhtar F, Khan MT, Darwish DB, Peng S, Muhammad S, Al-Sehemi AG, Wei DQ. Emerging Mutations in Nsp1 of SARS-CoV-2 and Their Effect on the Structural Stability. Pathogens (Basel, Switzerland). 10. PMID 34684233 DOI: 10.3390/pathogens10101285  1
2021 Khan T, Khan A, Wei DQ. MMV-db: vaccinomics and RNA-based therapeutics database for infectious hemorrhagic fever-causing mammarenaviruses. Database : the Journal of Biological Databases and Curation. 2021. PMID 34679165 DOI: 10.1093/database/baab063  1
2021 Lin S, Wang Y, Zhang L, Chu Y, Liu Y, Fang Y, Jiang M, Wang Q, Zhao B, Xiong Y, Wei DQ. MDF-SA-DDI: predicting drug-drug interaction events based on multi-source drug fusion, multi-source feature fusion and transformer self-attention mechanism. Briefings in Bioinformatics. PMID 34671814 DOI: 10.1093/bib/bbab421  1
2021 Tahir Ul Qamar M, Ahmad S, Khan A, Mirza MU, Ahmad S, Abro A, Chen LL, Almatroudi A, Wei DQ. Structural probing of HapR to identify potent phytochemicals to control Vibrio cholera through integrated computational approaches. Computers in Biology and Medicine. 138: 104929. PMID 34655900 DOI: 10.1016/j.compbiomed.2021.104929  1
2021 Suleman M, Yousafi Q, Ali J, Ali SS, Hussain Z, Ali S, Waseem M, Iqbal A, Ahmad S, Khan A, Wang Y, Wei DQ. Bioinformatics analysis of the differences in the binding profile of the wild-type and mutants of the SARS-CoV-2 spike protein variants with the ACE2 receptor. Computers in Biology and Medicine. 138: 104936. PMID 34655895 DOI: 10.1016/j.compbiomed.2021.104936  1
2021 El Khatabi K, El-Mernissi R, Aanouz I, Ajana MA, Lakhlifi T, Khan A, Wei DQ, Bouachrine M. Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease. Journal of Molecular Modeling. 27: 302. PMID 34581863 DOI: 10.1007/s00894-021-04928-5  1
2021 Huang J, Xu Q, Liu Z, Jain N, Tyagi M, Wei DQ, Hong L. Controlling the Substrate Specificity of an Enzyme through Structural Flexibility by Varying the Salt-Bridge Density. Molecules (Basel, Switzerland). 26. PMID 34577164 DOI: 10.3390/molecules26185693  1
2021 Khan A, Khan T, Ali S, Aftab S, Wang Y, Qiankun W, Khan M, Suleman M, Ali S, Heng W, Ali SS, Wei DQ, Mohammad A. SARS-CoV-2 new variants: Characteristic features and impact on the efficacy of different vaccines. Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie. 143: 112176. PMID 34562770 DOI: 10.1016/j.biopha.2021.112176  1
2021 Khan A, Khan S, Ahmad S, Anwar Z, Hussain Z, Safdar M, Rizwan M, Waseem M, Hussain A, Akhlaq M, Khan T, Ali SS, Wei DQ. HantavirusesDB: Vaccinomics and RNA-based therapeutics database for the potentially emerging human respiratory pandemic agents. Microbial Pathogenesis. 105161. PMID 34461244 DOI: 10.1016/j.micpath.2021.105161  1
2021 Jiang M, Zhao B, Luo S, Wang Q, Chu Y, Chen T, Mao X, Liu Y, Wang Y, Jiang X, Wei DQ, Xiong Y. NeuroPpred-Fuse: an interpretable stacking model for prediction of neuropeptides by fusing sequence information and feature selection methods. Briefings in Bioinformatics. PMID 34396388 DOI: 10.1093/bib/bbab310  1
2021 Dai Q, Chu Y, Li Z, Zhao Y, Mao X, Wang Y, Xiong Y, Wei DQ. MDA-CF: Predicting MiRNA-Disease associations based on a cascade forest model by fusing multi-source information. Computers in Biology and Medicine. 136: 104706. PMID 34371319 DOI: 10.1016/j.compbiomed.2021.104706  1
2021 Mou K, Abdalla M, Wei DQ, Khan MT, Lodhi MS, Darwish DB, Sharaf M, Tu X. Emerging mutations in envelope protein of SARS-CoV-2 and their effect on thermodynamic properties. Informatics in Medicine Unlocked. 25: 100675. PMID 34337139 DOI: 10.1016/j.imu.2021.100675  1
2021 Khan A, Umbreen S, Hameed A, Fatima R, Zahoor U, Babar Z, Waseem M, Hussain Z, Rizwan M, Zaman N, Ali S, Suleman M, Shah A, Ali L, Ali SS, ... Wei DQ, et al. In Silico Mutagenesis-Based Remodelling of SARS-CoV-1 Peptide (ATLQAIAS) to Inhibit SARS-CoV-2: Structural-Dynamics and Free Energy Calculations. Interdisciplinary Sciences, Computational Life Sciences. PMID 34324157 DOI: 10.1007/s12539-021-00447-2  1
2021 Khan AS, Phelan JE, Khan MT, Ali S, Qasim M, Napier G, Campino S, Ahmad S, Cabral-Marques O, Zhang S, Rahman H, Wei DQ, Clark TG, Khan TA. Author Correction: Characterization of rifampicin-resistant Mycobacterium tuberculosis in Khyber Pakhtunkhwa, Pakistan. Scientific Reports. 11: 15100. PMID 34282262 DOI: 10.1038/s41598-021-94687-3  1
2021 Khan T, Khan A, Nasir SN, Ahmad S, Ali SS, Wei DQ. CytomegaloVirusDb: Multi-omics knowledge database for cytomegaloviruses. Computers in Biology and Medicine. 135: 104563. PMID 34256256 DOI: 10.1016/j.compbiomed.2021.104563  1
2021 Khan AS, Phelan JE, Khan MT, Ali S, Qasim M, Napier G, Campino S, Ahmad S, Cabral OM, Zhang S, Rahman H, Wei DQ, Clark TG, Khan TA. Characterization of rifampicin-resistant Mycobacterium tuberculosis in Khyber Pakhtunkhwa, Pakistan. Scientific Reports. 11: 14194. PMID 34244539 DOI: 10.1038/s41598-021-93501-4  1
2021 Selvaraj C, Selvaraj G, Mohamed Ismail R, Vijayakumar R, Baazeem A, Wei DQ, Singh SK. Interrogation of SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors. Saudi Journal of Biological Sciences. 28: 3650-3659. PMID 34220215 DOI: 10.1016/j.sjbs.2021.05.009  1
2021 Kaliamurthi S, Selvaraj G, Selvaraj C, Singh SK, Wei DQ, Peslherbe GH. Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19. International Journal of Molecular Sciences. 22. PMID 34209188 DOI: 10.3390/ijms22137071  1
2021 Mohammad A, Al-Mulla F, Wei DQ, Abubaker J. Remdesivir MD Simulations Suggest a More Favourable Binding to SARS-CoV-2 RNA Dependent RNA Polymerase Mutant P323L Than Wild-Type. Biomolecules. 11. PMID 34206274 DOI: 10.3390/biom11070919  1
2021 Khan A, Wei DQ, Kousar K, Abubaker J, Ahmad S, Ali J, Al-Mulla F, Ali SS, Nizam-Uddin N, Sayaf AM, Mohammad A. Preliminary Structural Data Revealed that the SARS-CoV-2 B.1.617 Variant's RBD binds to ACE2 receptor stronger than the Wild Type to Enhance the Infectivity. Chembiochem : a European Journal of Chemical Biology. PMID 34160124 DOI: 10.1002/cbic.202100191  1
2021 Nangraj AS, Khan A, Umbreen S, Sahar S, Arshad M, Younas S, Ahmad S, Ali S, Ali SS, Ali L, Wei DQ. Insights Into Mutations Induced Conformational Changes and Rearrangement of Fe Ion in Gene of to Decipher the Mechanism of Resistance to Pyrazinamide. Frontiers in Molecular Biosciences. 8: 633365. PMID 34095218 DOI: 10.3389/fmolb.2021.633365  1
2021 Zhou D, Peng S, Wei D, Wu Z, Dou Y, Xie X. LUNAR Drug Screening for Novel Coronavirus Based on Representation Learning Graph Convolutional Network. Ieee/Acm Transactions On Computational Biology and Bioinformatics. PMID 34081583 DOI: 10.1109/TCBB.2021.3085972  1
2021 Selvaraj G, Kaliamurthi S, Peslherbe GH, Wei DQ. Are the Allergic Reactions of COVID-19 Vaccines Caused by mRNA Constructs or Nanocarriers? Immunological Insights. Interdisciplinary Sciences, Computational Life Sciences. PMID 34021862 DOI: 10.1007/s12539-021-00438-3  1
2021 Chu Y, Wang X, Dai Q, Wang Y, Wang Q, Peng S, Wei X, Qiu J, Salahub DR, Xiong Y, Wei DQ. MDA-GCNFTG: identifying miRNA-disease associations based on graph convolutional networks via graph sampling through the feature and topology graph. Briefings in Bioinformatics. PMID 34009265 DOI: 10.1093/bib/bbab165  1
2021 Ahmad N, Ali SS, Ahmad S, Hussain Z, Qasim M, Suleman M, Ali S, Nizam-Uddin N, Khan A, Wei DQ. Computational Modeling of Immune Response Triggering Immunogenic Peptide Vaccine Against the Human Papillomaviruses to Induce Immunity Against Cervical Cancer. Viral Immunology. PMID 33973819 DOI: 10.1089/vim.2020.0306  1
2021 Selvaraj G, Kaliamurthi S, Peslherbe GH, Wei DQ. Identifying potential drug targets and candidate drugs for COVID-19: biological networks and structural modeling approaches. F1000research. 10: 127. PMID 33968364 DOI: 10.12688/f1000research.50850.3  1
2021 Zeb A, Ali SS, Azad AK, Safdar M, Anwar Z, Suleman M, Nizam-Uddin N, Khan A, Wei DQ. Genome-wide screening of vaccine targets prioritization and reverse vaccinology aided design of peptides vaccine to enforce humoral immune response against Campylobacter jejuni. Computers in Biology and Medicine. 133: 104412. PMID 33934066 DOI: 10.1016/j.compbiomed.2021.104412  1
2021 Khan A, Khan S, Saleem S, Nizam-Uddin N, Mohammad A, Khan T, Ahmad S, Arshad M, Ali SS, Suleman M, Wei DQ. Immunogenomics guided design of immunomodulatory multi-epitope subunit vaccine against the SARS-CoV-2 new variants, and its validation through in silico cloning and immune simulation. Computers in Biology and Medicine. 133: 104420. PMID 33930764 DOI: 10.1016/j.compbiomed.2021.104420  1
2021 Khan A, Khan T, Nasir SN, Ali SS, Suleman M, Rizwan M, Waseem M, Ali S, Zhao X, Wei DQ. BC-TFdb: a database of transcription factor drivers in breast cancer. Database : the Journal of Biological Databases and Curation. 2021. PMID 33882119 DOI: 10.1093/database/baab018  1
2021 Khan MT, Ali S, Khan AS, Ali A, Khan A, Kaushik AC, Irfan M, Chinnasamy S, Zhang S, Zhang YJ, Cui Z, Wei AJ, Wang Y, Zhao M, Liu K, ... Wei DQ, et al. Insight into the drug resistance whole genome of Mycobacterium tuberculosis isolates from Khyber Pakhtunkhwa, Pakistan. Infection, Genetics and Evolution : Journal of Molecular Epidemiology and Evolutionary Genetics in Infectious Diseases. 104861. PMID 33862292 DOI: 10.1016/j.meegid.2021.104861  1
2021 Wang C, Wang S, Li D, Chen P, Han S, Zhao G, Chen Y, Zhao J, Xiong J, Qiu J, Wei DQ, Zhao J, Wang J. Human Cathelicidin Inhibits SARS-CoV-2 Infection: Killing Two Birds with One Stone. Acs Infectious Diseases. PMID 33849267 DOI: 10.1021/acsinfecdis.1c00096  1
2021 Quimque MT, Notarte KI, Letada A, Fernandez RA, Pilapil DY, Pueblos KR, Agbay JC, Dahse HM, Wenzel-Storjohann A, Tasdemir D, Khan A, Wei DQ, Gose Macabeo AP. Potential Cancer- and Alzheimer's Disease-Targeting Phosphodiesterase Inhibitors from : Insights from and Consensus Virtual Screening. Acs Omega. 6: 8403-8417. PMID 33817501 DOI: 10.1021/acsomega.1c00137  1
2021 Magpantay HD, Malaluan IN, Manzano JAH, Quimque MT, Pueblos KR, Moor N, Budde S, Bangcaya PS, Lim-Valle D, Dahse HM, Khan A, Wei DQ, Alejandro GJD, Macabeo APG. Antibacterial and COX-2 Inhibitory Tetrahydrobisbenzylisoquinoline Alkaloids from the Philippine Medicinal Plant . Plants (Basel, Switzerland). 10. PMID 33804446 DOI: 10.3390/plants10030462  1
2021 Khan A, Zia T, Suleman M, Khan T, Ali SS, Abbasi AA, Mohammad A, Wei DQ. Higher infectivity of the SARS-CoV-2 new variants is associated with K417N/T, E484K, and N501Y mutants: An insight from structural data. Journal of Cellular Physiology. PMID 33755190 DOI: 10.1002/jcp.30367  1
2021 Khan MT, Ali S, Khan AS, Muhammad N, Khalil F, Ishfaq M, Irfan M, Al-Sehemi AG, Muhammad S, Malik A, Khan TA, Wei DQ. SARS-CoV-2 Genome from the Khyber Pakhtunkhwa Province of Pakistan. Acs Omega. 6: 6588-6599. PMID 33748571 DOI: 10.1021/acsomega.0c05163  1
2021 Kaushik AC, Mehmood A, Selvaraj G, Dai X, Pan Y, Wei D. CoronaPep: An Anti-coronavirus Peptide Generation Tool. Ieee/Acm Transactions On Computational Biology and Bioinformatics. PMID 33687847 DOI: 10.1109/TCBB.2021.3064630  1
2021 Stalin A, Lin D, Senthamarai Kannan B, Feng Y, Wang Y, Zhao W, Ignacimuthu S, Wei DQ, Chen Y. An approach to identify the potential hot spots in SARS-CoV-2 spike RBD to block the interaction with ACE2 receptor. Journal of Biomolecular Structure & Dynamics. 1-16. PMID 33685364 DOI: 10.1080/07391102.2021.1897682  1
2021 Pan CT, Dutt K, Yen CK, Kumar A, Kaushik AC, Wei DQ, Kumar A, Wen ZH, Hsu WH, Shiue YL. Characterization of Piezoelectric Properties of Ag-NPs Doped PVDF Nanocomposite Fibres Membrane Prepared by Near Field Electrospinning. Combinatorial Chemistry & High Throughput Screening. PMID 33653246 DOI: 10.2174/1386207324666210302100728  1
2021 Humayun F, Khan F, Fawad N, Shamas S, Fazal S, Khan A, Ali A, Farhan A, Wei DQ. Computational Method for Classification of Avian Influenza A Virus Using DNA Sequence Information and Physicochemical Properties. Frontiers in Genetics. 12: 599321. PMID 33584824 DOI: 10.3389/fgene.2021.599321  1
2021 Khan S, Hussain Z, Safdar M, Khan A, Wei DQ. Targeting the N-terminal domain of the RNA-binding protein of the SARS-CoV-2 with high affinity natural compounds to abrogate the protein-RNA interaction: a amolecular dynamics study. Journal of Biomolecular Structure & Dynamics. 1-9. PMID 33554747 DOI: 10.1080/07391102.2021.1882337  1
2021 Ali S, Ali S, Javeed SO, Shoukat S, Ahmad S, Ali SS, Hussain Z, Waseem M, Rizwan M, Suleman M, Khan A, Wei DQ. Proteome wide vaccine targets prioritization and designing of antigenic vaccine candidate to trigger the host immune response against the Mycoplasma genitalium infection. Microbial Pathogenesis. 104771. PMID 33524568 DOI: 10.1016/j.micpath.2021.104771  1
2021 Mehmood A, Kaushik AC, Wang Q, Li CD, Wei DQ. Bringing Structural Implications and Deep Learning-Based Drug Identification for Mutants. Journal of Chemical Information and Modeling. PMID 33513018 DOI: 10.1021/acs.jcim.0c00488  1
2021 Khan A, Khan M, Ullah S, Wei DQ. Hantavirus: The Next Pandemic We Are Waiting For? Interdisciplinary Sciences, Computational Life Sciences. PMID 33486690 DOI: 10.1007/s12539-020-00413-4  1
2021 Khan MT, Irfan M, Ahsan H, Ahmed A, Kaushik AC, Khan AS, Chinnasamy S, Ali A, Wei DQ. Structures of SARS-CoV-2 RNA-Binding Proteins and Therapeutic Targets. Intervirology. 1-14. PMID 33454715 DOI: 10.1159/000513686  1
2021 Khan A, Heng W, Wang Y, Qiu J, Wei X, Peng S, Saleem S, Khan M, Ali SS, Wei DQ. In silico and in vitro evaluation of kaempferol as a potential inhibitor of the SARS-CoV-2 main protease (3CLpro). Phytotherapy Research : Ptr. PMID 33448101 DOI: 10.1002/ptr.6998  1
2020 Kaushik AC, Mehmood A, Dai X, Wei DQ. Pan-Cancer Analysis and Drug Formulation for GPR139 and GPR142. Frontiers in Pharmacology. 11: 521245. PMID 33679382 DOI: 10.3389/fphar.2020.521245  1
2020 Kaushik AC, Mehmood A, Wang X, Wei DQ, Dai X. Globally ncRNAs Expression Profiling of TNBC and Screening of Functional lncRNA. Frontiers in Bioengineering and Biotechnology. 8: 523127. PMID 33553110 DOI: 10.3389/fbioe.2020.523127  1
2020 Hussain I, Pervaiz N, Khan A, Saleem S, Shireen H, Wei DQ, Labrie V, Bao Y, Abbasi AA. Evolutionary and structural analysis of SARS-CoV-2 specific evasion of host immunity. Genes and Immunity. PMID 33273723 DOI: 10.1038/s41435-020-00120-6  1
2020 Khan A, Nawaz M, Ullah S, Rehman IU, Khan A, Saleem S, Zaman N, Shinwari ZK, Ali M, Wei DQ. Core amino acid substitutions in HCV-3a isolates from Pakistan and opportunities for multi-epitopic vaccines. Journal of Biomolecular Structure & Dynamics. 1-16. PMID 33246391 DOI: 10.1080/07391102.2020.1850353  1
2020 Ahmad I, Ali SS, Zafar B, Hashmi HF, Shah I, Khan S, Suleman M, Khan M, Ullah S, Ali S, Khan J, Ali M, Khan A, Wei DQ. Development of multi-epitope subunit vaccine for protection against the norovirus' infections based on computational vaccinology. Journal of Biomolecular Structure & Dynamics. 1-12. PMID 33170093 DOI: 10.1080/07391102.2020.1845799  1
2020 Wang W, Guan X, Khan MT, Xiong Y, Wei DQ. LMI-DForest: A deep forest model towards the prediction of lncRNA-miRNA interactions. Computational Biology and Chemistry. 89: 107406. PMID 33120126 DOI: 10.1016/j.compbiolchem.2020.107406  1
2020 Khan MT, Chinnasamy S, Cui Z, Irfan M, Wei DQ. Mechanistic analysis of A46V, H57Y, and D129N in pyrazinamidase associated with pyrazinamide resistance. Saudi Journal of Biological Sciences. 27: 3150-3156. PMID 33100877 DOI: 10.1016/J.Sjbs.2020.07.015  1
2020 Khan F, Khan M, Iqbal N, Khan S, Muhammad Khan D, Khan A, Wei DQ. Prediction of Recombination Spots Using Novel Hybrid Feature Extraction Method via Deep Learning Approach. Frontiers in Genetics. 11: 539227. PMID 33093842 DOI: 10.3389/Fgene.2020.539227  1
2020 Ren HC, Ji LX, Chen TN, Yuan JN, Huang YY, Wei DQ, Ji GF, Zhang ZM. Quasi-Static Two-Dimensional Infrared Spectra of the Carboxyhemoglobin Subsystem under Electric Fields: A Theoretical Study. The Journal of Physical Chemistry. B. PMID 33073576 DOI: 10.1021/acs.jpcb.0c06251  1
2020 Chen T, Wang X, Chu Y, Wang Y, Jiang M, Wei DQ, Xiong Y. T4SE-XGB: Interpretable Sequence-Based Prediction of Type IV Secreted Effectors Using eXtreme Gradient Boosting Algorithm. Frontiers in Microbiology. 11: 580382. PMID 33072049 DOI: 10.3389/fmicb.2020.580382  1
2020 Huang S, Wei YK, Kaliamurthi S, Cao Y, Nangraj AS, Sui X, Chu D, Wang H, Wei DQ, Peslherbe GH, Selvaraj G, Shi J. Circulating miR-1246 Targeting UBE2C, TNNI3, TRAIP, UCHL1 Genes and Key Pathways as a Potential Biomarker for Lung Adenocarcinoma: Integrated Biological Network Analysis. Journal of Personalized Medicine. 10. PMID 33050659 DOI: 10.3390/jpm10040162  1
2020 Chu Y, Shan X, Chen T, Jiang M, Wang Y, Wang Q, Salahub DR, Xiong Y, Wei DQ. DTI-MLCD: predicting drug-target interactions using multi-label learning with community detection method. Briefings in Bioinformatics. PMID 32964234 DOI: 10.1093/bib/bbaa205  1
2020 Gul H, Ali SS, Saleem S, Khan S, Khan J, Wadood A, Rehman AU, Ullah Z, Ali S, Khan H, Hussain Z, Akbar F, Khan A, Wei DQ. Subtractive proteomics and immunoinformatics approaches to explore Bartonella bacilliformis proteome (virulence factors) to design B and T cell multi-epitope subunit vaccine. Infection, Genetics and Evolution : Journal of Molecular Epidemiology and Evolutionary Genetics in Infectious Diseases. 104551. PMID 32931955 DOI: 10.1016/J.Meegid.2020.104551  1
2020 Khan S, Ali SS, Zaheer I, Saleem S, Ziaullah, Zaman N, Iqbal A, Suleman M, Wadood A, Rehman AU, Khan A, Khan A, Wei DQ. Proteome-wide mapping and reverse vaccinology-based B and T cell multi-epitope subunit vaccine designing for immune response reinforcement against . Journal of Biomolecular Structure & Dynamics. 1-15. PMID 32928063 DOI: 10.1080/07391102.2020.1819423  1
2020 Kaushik AC, Li M, Mehmood A, Dai X, Wei DQ. ACPS: An accurate bioinformatics tool for precision-based anti-cancer peptide generation via omics data. Chemical Biology & Drug Design. PMID 32916036 DOI: 10.1111/Cbdd.13789  1
2020 Nangraj AS, Selvaraj G, Kaliamurthi S, Kaushik AC, Cho WC, Wei DQ. Integrated PPI- and WGCNA-Retrieval of Hub Gene Signatures Shared Between Barrett's Esophagus and Esophageal Adenocarcinoma. Frontiers in Pharmacology. 11: 881. PMID 32903837 DOI: 10.3389/fphar.2020.00881  1
2020 Khan A, Tahir Khan M, Saleem S, Junaid M, Ali A, Shujait Ali S, Khan M, Wei DQ. Structural Insights into the mechanism of RNA recognition by the N-terminal RNA-binding domain of the SARS-CoV-2 nucleocapsid phosphoprotein. Computational and Structural Biotechnology Journal. PMID 32837710 DOI: 10.1016/J.Csbj.2020.08.006  1
2020 Khan MT, Zeb MT, Ahsan H, Ahmed A, Ali A, Akhtar K, Malik SI, Cui Z, Ali S, Khan AS, Ahmad M, Wei DQ, Irfan M. SARS-CoV-2 nucleocapsid and Nsp3 binding: an in silico study. Archives of Microbiology. PMID 32749662 DOI: 10.1007/s00203-020-01998-6  1
2020 Kaushik AC, Wang YJ, Wang X, Wei DQ. Irinotecan and vandetanib create synergies for treatment of pancreatic cancer patients with concomitant TP53 and KRAS mutations. Briefings in Bioinformatics. PMID 32743640 DOI: 10.1093/Bib/Bbaa149  1
2020 Pan CT, Wang SY, Yen CK, Kumar A, Kuo SW, Zheng JL, Wen ZH, Singh R, Singh SP, Khan MT, Chaudhary RK, Dai X, Chandra Kaushik A, Wei DQ, Shiue YL, et al. Polyvinylidene Fluoride-Added Ceramic Powder Composite Near-Field Electrospinned Piezoelectric Fiber-Based Low-Frequency Dynamic Sensors. Acs Omega. 5: 17090-17101. PMID 32715194 DOI: 10.1021/acsomega.0c00805  1
2020 Khan A, Khan M, Saleem S, Babar Z, Ali A, Khan AA, Sardar Z, Hamayun F, Ali SS, Wei DQ. Phylogenetic Analysis and Structural Perspectives of RNA-Dependent RNA-Polymerase Inhibition from SARs-CoV-2 with Natural Products. Interdisciplinary Sciences, Computational Life Sciences. PMID 32617855 DOI: 10.1007/S12539-020-00381-9  1
2020 Khan A, Ali SS, Khan MT, Saleem S, Ali A, Suleman M, Babar Z, Shafiq A, Khan M, Wei DQ. Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro). Journal of Biomolecular Structure & Dynamics. 1-12. PMID 32552361 DOI: 10.1080/07391102.2020.1779128  1
2020 Wang W, Dai Q, Li F, Xiong Y, Wei DQ. MLCDForest: multi-label classification with deep forest in disease prediction for long non-coding RNAs. Briefings in Bioinformatics. PMID 32520339 DOI: 10.1093/Bib/Bbaa104  1
2020 Quimque MTJ, Notarte KIR, Fernandez RAT, Mendoza MAO, Liman RAD, Lim JAK, Pilapil LAE, Ong JKH, Pastrana AM, Khan A, Wei DQ, Macabeo APG. Virtual Screening-Driven Drug Discovery of SARS-CoV2 Enzyme Inhibitors Targeting Viral Attachment, Replication, Post-Translational Modification and Host Immunity Evasion Infection Mechanisms. Journal of Biomolecular Structure & Dynamics. 1-23. PMID 32476574 DOI: 10.1080/07391102.2020.1776639  1
2020 Wang C, Wang S, Li D, Wei DQ, Zhao J, Wang J. Human Intestinal Defensin 5 Inhibits SARS-CoV-2 Invasion by Cloaking ACE2. Gastroenterology. PMID 32437749 DOI: 10.1053/j.gastro.2020.05.015  1
2020 Kumar A, Chaudhary RK, Singh R, Singh SP, Wang SY, Hoe ZY, Pan CT, Shiue YL, Wei DQ, Kaushik AC, Dai X. Nanotheranostic Applications for Detection and Targeting Neurodegenerative Diseases. Frontiers in Neuroscience. 14: 305. PMID 32425743 DOI: 10.3389/Fnins.2020.00305  1
2020 Khan MT, Ali A, Wang Q, Irfan M, Khan A, Zeb MT, Zhang YJ, Chinnasamy S, Wei DQ. Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2. A molecular dynamic study. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 32410504 DOI: 10.1080/07391102.2020.1769733  1
2020 Junaid M, Li CD, Li J, Khan A, Ali SS, Jamal SB, Saud S, Ali A, Wei DQ. Structural Insights of Catalytic Mechanism in Mutant Pyrazinamidase of Mycobacterium Tuberculosis. Journal of Biomolecular Structure & Dynamics. 1-23. PMID 32340563 DOI: 10.1080/07391102.2020.1761879  1
2020 Khan MT, Ali S, Zeb MT, Kaushik AC, Malik SI, Wei DQ. Gibbs Free Energy Calculation of Mutation in PncA and RpsA Associated With Pyrazinamide Resistance. Frontiers in Molecular Biosciences. 7: 52. PMID 32328498 DOI: 10.3389/Fmolb.2020.00052  1
2020 Kaushik AC, Mehmood A, Dai X, Wei DQ. A comparative chemogenic analysis for predicting Drug-Target Pair via Machine Learning Approaches. Scientific Reports. 10: 6870. PMID 32322011 DOI: 10.1038/S41598-020-63842-7  1
2020 Kaushik AC, Mehmood A, Wei DQ, Dai X. Systems Biology Integration and Screening of Reliable Prognostic Markers to Create Synergies in the Control of Lung Cancer Patients. Frontiers in Molecular Biosciences. 7: 47. PMID 32318583 DOI: 10.3389/Fmolb.2020.00047  1
2020 Wang X, Liu Y, Lu F, Li H, Gao P, Wei D. Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction. Frontiers in Bioengineering and Biotechnology. 8: 267. PMID 32318557 DOI: 10.3389/Fbioe.2020.00267  1
2020 Kaushik AC, Mehmood A, Wei DQ, Dai X. Robust Biomarker Screening Using Spares Learning Approach for Liver Cancer Prognosis. Frontiers in Bioengineering and Biotechnology. 8: 241. PMID 32318552 DOI: 10.3389/Fbioe.2020.00241  1
2020 Ding S, Tian Y, Cai P, Zhang D, Cheng X, Sun D, Yuan L, Chen J, Tu W, Wei DQ, Hu QN. novoPathFinder: a webserver of designing novel-pathway with integrating GEM-model. Nucleic Acids Research. PMID 32313937 DOI: 10.1093/nar/gkaa230  1
2020 Li Z, Chinnasamy S, Zhang Y, Wei DQ. Molecular dynamics simulation and binding free energy calculations of Microcin J25 Binding to the FhuA Receptor. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 32241226 DOI: 10.1080/07391102.2020.1751293  1
2020 Kaushik AC, Mehmood A, Dai X, Wei DQ. WeiBI (web-based platform): Enriching integrated interaction network with increased coverage and functional proteins from genome-wide experimental OMICS data. Scientific Reports. 10: 5618. PMID 32221380 DOI: 10.1038/S41598-020-62508-8  1
2020 Khan MT, Kaushik AC, Rana QUA, Malik SI, Khan AS, Wei DQ, Sajjad W, Ahmad S, Ali S, Ameenullah, Irfan M. Characterization and synthetic biology of lipase from Bacillus amyloliquefaciens strain. Archives of Microbiology. PMID 32219482 DOI: 10.1007/S00203-020-01869-0  1
2020 Wang ZY, Han QQ, Deng MY, Zhao MJ, Apryani E, Shoaib RM, Wei DQ, Wang YX. Lemairamin, isolated from the Zanthoxylum plants, alleviates pain hypersensitivity via spinal α7 nicotinic acetylcholine receptors. Biochemical and Biophysical Research Communications. PMID 32184015 DOI: 10.1016/J.Bbrc.2020.03.023  0.01
2020 Khan A, Rehman Z, Hashmi HF, Khan AA, Junaid M, Sayaf AM, Ali SS, Hassan FU, Heng W, Wei DQ. An Integrated Systems Biology and Network-Based Approaches to Identify Novel Biomarkers in Breast Cancer Cell Lines Using Gene Expression Data. Interdisciplinary Sciences, Computational Life Sciences. PMID 32056139 DOI: 10.1007/S12539-020-00360-0  1
2020 Selvaraj G, Selvaraj C, Wei DQ. Computational Advances in Chronic Diseases Diagnostics and Therapy - II. Current Drug Targets. 21: 103-104. PMID 32000635 DOI: 10.2174/138945012102200101144250  1
2020 Kaushik AC, Mehmood A, Khan MT, Kumar A, Dai X, Wei DQ. Protein blueprint and their interactions while approachability struggle for amino acids. Journal of Biomolecular Structure & Dynamics. 1-18. PMID 31914855 DOI: 10.1080/07391102.2020.1713894  1
2020 Selvaraj G, Selvaraj C, Wei DQ. Computational Advances in Chronic Diseases Diagnostics and Therapy - I. Current Drug Targets. 21: 1-2. PMID 31892303 DOI: 10.2174/138945012101191206142040  1
2020 Yuan J, Ren H, Wei Y, Xu W, Ji G, Wei D. The Reaction and Microscopic Electron Properties from Dynamic Evolutions of Condensed-Phase RDX Under Shock Loading Zeitschrift FüR Naturforschung A. 75: 285-291. DOI: 10.1515/Zna-2019-0379  1
2020 Li D, Lian X, Xu Y, Dong Q, Liu B, Wei D, Guo B. The inhibitory mechanism of l-lysine hydrochloride on the ice crystals growth by molecular dynamics Chemical Physics. 538: 110889. DOI: 10.1016/J.Chemphys.2020.110889  1
2020 Ren HC, Yuan JN, Chen TN, Selvaraj G, Kaliamurthi S, Zhang XQ, Wei D, Ji GF, Zhang ZM. Computational insights of two‐dimensional infrared spectroscopy under electric fields in phosphorylcholine International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26169  1
2019 Khan A, Ashfaq-Ur-Rehman, Junaid M, Li CD, Saleem S, Humayun F, Shamas S, Ali SS, Babar Z, Wei DQ. Dynamics Insights Into the Gain of Flexibility by Helix-12 in ESR1 as a Mechanism of Resistance to Drugs in Breast Cancer Cell Lines. Frontiers in Molecular Biosciences. 6: 159. PMID 32039233 DOI: 10.3389/Fmolb.2019.00159  1
2019 Zhang YF, Wang X, Kaushik AC, Chu Y, Shan X, Zhao MZ, Xu Q, Wei DQ. SPVec: A Word2vec-Inspired Feature Representation Method for Drug-Target Interaction Prediction. Frontiers in Chemistry. 7: 895. PMID 31998687 DOI: 10.3389/Fchem.2019.00895  1
2019 Mehmood A, Khan MT, Kaushik AC, Khan AS, Irfan M, Wei DQ. Structural Dynamics Behind Clinical Mutants of PncA-Asp12Ala, Pro54Leu, and His57Pro of Associated With Pyrazinamide Resistance. Frontiers in Bioengineering and Biotechnology. 7: 404. PMID 31921809 DOI: 10.3389/Fbioe.2019.00404  1
2019 Chu Y, Kaushik AC, Wang X, Wang W, Zhang Y, Shan X, Salahub DR, Xiong Y, Wei DQ. DTI-CDF: a cascade deep forest model towards the prediction of drug-target interactions based on hybrid features. Briefings in Bioinformatics. PMID 31885041 DOI: 10.1093/Bib/Bbz152  1
2019 Kaushik AC, Mehmood A, Peng S, Zhang YJ, Dai X, Wei DQ. A-CaMP: A Tool for Anti-Cancer and Antimicrobial Peptide Generation. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 31870207 DOI: 10.1080/07391102.2019.1708796  1
2019 Chinnasamy S, Selvaraj G, Selvaraj C, Kaushik AC, Kaliamurthi S, Khan A, Singh SK, Wei DQ. Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2). International Journal of Biological Macromolecules. 144: 53-66. PMID 31838071 DOI: 10.1016/J.Ijbiomac.2019.12.091  1
2019 Wang Y, Wang X, Xiong Y, Li CD, Xu Q, Shen L, Chandra Kaushik A, Wei DQ. An Integrated Pan-Cancer Analysis and Structure-Based Virtual Screening of GPR15. International Journal of Molecular Sciences. 20. PMID 31835584 DOI: 10.3390/Ijms20246226  1
2019 Kaushik AC, Mehmood A, Upadhyay AK, Paul S, Srivastava S, Mali P, Xiong Y, Dai X, Wei DQ, Sahi S. CytoMegaloVirus Infection Database: A Public Omics Database for Systematic and Comparable Information of CMV. Interdisciplinary Sciences, Computational Life Sciences. PMID 31813095 DOI: 10.1007/S12539-019-00350-X  1
2019 Wang X, Zhu X, Ye M, Wang Y, Li CD, Xiong Y, Wei DQ. STS-NLSP: A Network-Based Label Space Partition Method for Predicting the Specificity of Membrane Transporter Substrates Using a Hybrid Feature of Structural and Semantic Similarity. Frontiers in Bioengineering and Biotechnology. 7: 306. PMID 31781551 DOI: 10.3389/Fbioe.2019.00306  1
2019 Guan X, Wei DQ, Hu D. Free energy calculations on the water-chain-assisted and the dehydration mechanisms of transmembrane ion permeation. Journal of Chemical Theory and Computation. PMID 31769987 DOI: 10.1021/acs.jctc.9b00671  1
2019 Du Y, Li K, Wang X, Aman KC, Junaid M, Wei D. Identification of chlorprothixene as a potential drug that induces apoptosis and autophagic cell death in acute myeloid leukemia cells. The Febs Journal. PMID 31625692 DOI: 10.1111/Febs.15102  1
2019 Shan X, Wang X, Li CD, Chu Y, Zhang Y, Xiong YI, Wei DQ. Prediction of CYP450 Enzyme-Substrate Selectivity Based on the Network-based Label Space Division Method. Journal of Chemical Information and Modeling. PMID 31603319 DOI: 10.1021/Acs.Jcim.9B00749  1
2019 Selvaraj G, Kaliamurthi S, Wei DQ. Emerging Trends on Nanoparticles and Nano-materials in Biomedical Applications -II. Current Pharmaceutical Design. 25: 2607-2608. PMID 31603054 DOI: 10.2174/138161282524190916090945  1
2019 Chinnasamy S, Selvaraj G, Kaushik AC, Kaliamurthi S, Selvaraj C, Singh SK, Thirugnanasambandam R, Gu K, Wei DQ. Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: Assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations. Journal of Biomolecular Structure & Dynamics. 1-16. PMID 31583965 DOI: 10.1080/07391102.2019.1674695  1
2019 Khan MT, Kaushik AC, Bhatti AI, Zhang YJ, Zhang S, Wei AJ, Malik SI, Wei DQ. Marine Natural Products and Drug Resistance in Latent Tuberculosis. Marine Drugs. 17. PMID 31561525 DOI: 10.3390/md17100549  1
2019 Li K, Du Y, Li L, Wei DQ. Bioinformatics approaches for anti-cancer drug discovery. Current Drug Targets. PMID 31549592 DOI: 10.2174/1389450120666190923162203  1
2019 Wang X, Wang Y, Xu Z, Xiong Y, Wei DQ. ATC-NLSP: Prediction of the Classes of Anatomical Therapeutic Chemicals Using a Network-Based Label Space Partition Method. Frontiers in Pharmacology. 10: 971. PMID 31543820 DOI: 10.3389/Fphar.2019.00971  1
2019 Selvaraj C, Selvaraj G, Kaliamurthi S, Cho WC, Wei DQ, Singh SK. Ion channels as therapeutic targets for type 1 diabetes mellitus. Current Drug Targets. PMID 31538892 DOI: 10.2174/1389450119666190920152249  1
2019 Khan M, Khan S, Ali A, Akbar H, Sayaf AM, Khan A, Wei DQ. Immunoinformatics approaches to explore Helicobacter Pylori proteome (Virulence Factors) to design B and T cell multi-epitope subunit vaccine. Scientific Reports. 9: 13321. PMID 31527719 DOI: 10.1038/S41598-019-49354-Z  1
2019 Kaliamurthi S, Selvaraj G, Wei DQ. Emerging Trends on Nanoparticles and Nano-Materials in Biomedical Applications-I. Current Pharmaceutical Design. 25: 1441-1442. PMID 31470776 DOI: 10.2174/138161282513190816093456  1
2019 Yin Y, Li B, Mou K, Khan MT, Kaushik AC, Wei D, Zhang YJ. Stoichioproteomics reveal oxygen usage bias, key proteins and pathways in glioma. Bmc Medical Genomics. 12: 125. PMID 31464612 DOI: 10.1186/S12920-019-0571-Y  1
2019 Mehmood A, Kaushik AC, Wei DQ. Prediction and validation of potent peptides against Herpes Simplex Virus Type 1 (HSV-1) via immunoinformatic and systems biology approach. Chemical Biology & Drug Design. PMID 31437863 DOI: 10.1111/Cbdd.13602  1
2019 Wang Y, Wang X, Xiong Y, Kaushik AC, Muhammad J, Khan A, Dai H, Wei DQ. New Strategy for Identifying Potential Natural HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors Against Drug-Resistance: an study. Journal of Biomolecular Structure & Dynamics. 1-19. PMID 31422767 DOI: 10.1080/07391102.2019.1656673  1
2019 Dai H, Wang W, Xu Q, Xiong Y, Wei DQ. Estimation of Probability Distribution and Its Application in Bayesian Classification and Maximum Likelihood Regression. Interdisciplinary Sciences, Computational Life Sciences. PMID 31317443 DOI: 10.1007/S12539-019-00343-W  1
2019 Li K, Xu C, Du Y, Junaid M, Kaushik AC, Wei DQ. Comprehensive epigenetic analyses reveal master regulators driving lung metastasis of breast cancer. Journal of Cellular and Molecular Medicine. PMID 31215771 DOI: 10.1111/Jcmm.14424  1
2019 Fazal H, Abbasi BH, Ahmad N, Ali M, Shujait Ali S, Khan A, Wei DQ. Sustainable production of biomass and industrially important secondary metabolites in cell cultures of selfheal ( L.) elicited by silver and gold nanoparticles. Artificial Cells, Nanomedicine, and Biotechnology. 47: 2553-2561. PMID 31213081 DOI: 10.1080/21691401.2019.1625913  1
2019 Kaushik AC, Gautam D, Nangraj AS, Wei DQ, Sahi S. Protection of Primary Dopaminergic Midbrain Neurons Through Impact of Small Molecules Using Virtual Screening of GPR139 Supported by Molecular Dynamic Simulation and Systems Biology. Interdisciplinary Sciences, Computational Life Sciences. PMID 31177377 DOI: 10.1007/S12539-019-00334-X  1
2019 Khan S, Khan A, Rehman AU, Ahmad I, Ullah S, Khan AA, Ali SS, Gul S, Wei DQ. Immunoinformatics and structural vaccinology driven prediction of multi-epitope vaccine against Mayaro virus and validation through in-silico expression. Infection, Genetics and Evolution : Journal of Molecular Epidemiology and Evolutionary Genetics in Infectious Diseases. PMID 31173935 DOI: 10.1016/J.Meegid.2019.06.006  1
2019 Li K, Du Y, Wei DQ, Zhang F. CEBPE expression is an independent prognostic factor for acute myeloid leukemia. Journal of Translational Medicine. 17: 188. PMID 31164135 DOI: 10.1186/s12967-019-1944-x  1
2019 Junaid M, Li CD, Shah M, Khan A, Guo H, Wei DQ. Extraction of molecular features for the drug discovery targeting protein-protein interaction of Helicobacter pylori CagA and tumor suppressor protein ASSP2. Proteins. PMID 31134671 DOI: 10.1002/Prot.25748  1
2019 Kaliamurthi S, Demir-Korkmaz A, Selvaraj G, Gokce-Polat E, Wei YK, Almessiere MA, Baykal A, Gu K, Wei DQ. Viewing the Emphasis on State-of-the-Art Magnetic Nanoparticles: Synthesis, Physical Properties, and Applications in Cancer Theranostics. Current Pharmaceutical Design. PMID 31119998 DOI: 10.2174/1381612825666190523105004  1
2019 Li L, Koh CC, Reker D, Brown JB, Wang H, Lee NK, Liow HH, Dai H, Fan HM, Chen L, Wei DQ. Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees. Scientific Reports. 9: 7703. PMID 31118426 DOI: 10.1038/S41598-019-43125-6  1
2019 Wang Q, Mehmood A, Wang H, Xu Q, Xiong Y, Wei DQ. Computational Screening and Analysis of Lung Cancer Related Non-Synonymous Single Nucleotide Polymorphisms on the Human Kirsten Rat Sarcoma Gene. Molecules (Basel, Switzerland). 24. PMID 31117243 DOI: 10.3390/Molecules24101951  1
2019 Qu SY, Xu Q, Wu W, Li F, Li CD, Huang R, Ding Q, Wei DQ. An Unexpected Dynamic Binding Mode between Coagulation Factor X and Rivaroxaban Reveals Importance of Flexibility in Drug Binding. Chemical Biology & Drug Design. PMID 31108011 DOI: 10.1111/Cbdd.13568  1
2019 Khan MT, Khan A, Rehman AU, Wang Y, Akhtar K, Malik SI, Wei DQ. Structural and free energy landscape of novel mutations in ribosomal protein S1 (rpsA) associated with pyrazinamide resistance. Scientific Reports. 9: 7482. PMID 31097767 DOI: 10.1038/S41598-019-44013-9  1
2019 Li F, Chen C, Qu SY, Zhao MZ, Xie X, Wu X, Li L, Wang X, Ding Q, Xu Q, Wei DQ, Wu W. The Disulfide Bond between Cys22 and Cys27 in the Protease Domain Modulate Clotting Activity of Coagulation Factor X. Thrombosis and Haemostasis. PMID 30919383 DOI: 10.1055/S-0039-1683442  1
2019 Khan MT, Kaushik AC, Ji L, Malik SI, Ali S, Wei DQ. Artificial Neural Networks for Prediction of Tuberculosis Disease. Frontiers in Microbiology. 10: 395. PMID 30886608 DOI: 10.3389/Fmicb.2019.00395  1
2019 Ali A, Khan A, Kaushik AC, Wang Y, Ali SS, Junaid M, Saleem S, Cho WCS, Mao X, Wei DQ. Immunoinformatic and systems biology approaches to predict and validate peptide vaccines against Epstein-Barr virus (EBV). Scientific Reports. 9: 720. PMID 30679646 DOI: 10.1038/S41598-018-37070-Z  1
2019 Kaliamurthi S, Selvaraj G, Chinnasamy S, Wang Q, Nangraj AS, Cho WC, Gu K, Wei DQ. Exploring the Papillomaviral Proteome to Identify Potential Candidates for a Chimeric Vaccine against Cervix Papilloma Using Immunomics and Computational Structural Vaccinology. Viruses. 11. PMID 30650527 DOI: 10.3390/V11010063  1
2019 Guan X, Wei DQ, Hu D. Free Energy Calculation of Transmembrane Ion Permeation:Sample with a Single Reaction Coordinate and Analysis along Transition Path. Journal of Chemical Theory and Computation. PMID 30644738 DOI: 10.1021/Acs.Jctc.8B01096  1
2019 Kaushik AC, Mao X, Li C, Li Y, Wei D, Sahi S. G-protein-coupled receptors function as logic gates for nanoparticle binding using systems and synthetic biology approach Journal of Materials Research. 34: 1854-1867. DOI: 10.1557/Jmr.2018.453  1
2019 Kaushik AC, Kumar A, Peng Z, Khan A, Junaid M, Ali A, Bharadwaj S, Wei D. Evaluation and validation of synergistic effects of amyloid-beta inhibitor–gold nanoparticles complex on Alzheimer’s disease using deep neural network approach Journal of Materials Research. 34: 1845-1853. DOI: 10.1557/Jmr.2018.452  1
2019 Yang L, Li D, Guo B, Wei D. Theoretical Study on the Inclusion Interaction of β-Cyclodextrin with Gabapentin and Its Stability Journal of Structural Chemistry. 60: 564-574. DOI: 10.1134/S0022476619040073  1
2019 Khan A, Kaushik AC, Ali SS, Ahmad N, Wei D. Deep-learning-based target screening and similarity search for the predicted inhibitors of the pathways in Parkinson's disease Rsc Advances. 9: 10326-10339. DOI: 10.1039/C9Ra01007F  1
2018 Wei DQ, Selvaraj G, Kaushik AC. Computational Perspective on the Current State of the Methods and New Challenges in Cancer Drug Discovery. Current Pharmaceutical Design. 24: 3725-3726. PMID 30675829 DOI: 10.2174/138161282432190109105339  1
2018 Li CD, Junaid M, Chen H, Ali A, Wei DQ. The Helix-Switch Enables C99 Dimer Transition Between the Multiple Conformations. Journal of Chemical Information and Modeling. PMID 30570254 DOI: 10.1021/Acs.Jcim.8B00559  1
2018 Khan MT, Junaid M, Mao X, Wang Y, Hussain A, Malik SI, Wei DQ. Pyrazinamide resistance and mutations L19R, R140H, and E144K in Pyrazinamidase of Mycobacterium tuberculosis. Journal of Cellular Biochemistry. PMID 30485476 DOI: 10.1002/Jcb.27989  1
2018 Junaid M, Khan MT, Malik SI, Wei DQ. Insights into the mechanisms of pyrazinamide resistance of three pyrazinamidase mutants N11K, P69T and D126N. Journal of Chemical Information and Modeling. PMID 30481017 DOI: 10.1021/Acs.Jcim.8B00525  1
2018 Xiong Y, Wang Q, Yang J, Zhu X, Wei DQ. PredT4SE-Stack: Prediction of Bacterial Type IV Secreted Effectors From Protein Sequences Using a Stacked Ensemble Method. Frontiers in Microbiology. 9: 2571. PMID 30416498 DOI: 10.3389/Fmicb.2018.02571  1
2018 Khan MT, Rehaman AU, Junaid M, Malik SI, Wei DQ. Insight into novel clinical mutants of RpsA-S324F, E325K, and G341R of associated with pyrazinamide resistance. Computational and Structural Biotechnology Journal. 16: 379-387. PMID 30402208 DOI: 10.1016/J.Csbj.2018.09.004  1
2018 Kaliamurthi S, Selvaraj G, Junaid M, Khan A, Gu K, Wei DQ. Cancer Immunoinformatics: A Promising Era in the Development of Peptide Vaccines for Human Papillomavirus induced Cervical cancer. Current Pharmaceutical Design. PMID 30398106 DOI: 10.2174/1381612824666181106094133  1
2018 Xiong Y, Qiao Y, Kihara D, Zhang HY, Zhu X, Wei DQ. Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates. Current Drug Metabolism. PMID 30338736 DOI: 10.2174/1389200219666181019094526  1
2018 Wang Y, Khan A, Kaushik AC, Junaid M, Zhang X, Wei DQ. The Systematic Modeling Studies and Free energy Calculations of The Phenazine Compounds as Anti-tuberculosis Agents. Journal of Biomolecular Structure & Dynamics. 1-44. PMID 30332914 DOI: 10.1080/07391102.2018.1537896  1
2018 Junaid M, Shah M, Khan A, Li CD, Khan MT, Kaushik AC, Ali A, Mehmood A, Nangraj AS, Choi S, Wei DQ. Structural-dynamic insights into the H. pylori cytotoxin-associated gene A (CagA) and its abrogation to interact with the tumor suppressor protein ASPP2 using decoy peptides. Journal of Biomolecular Structure & Dynamics. 1-36. PMID 30328798 DOI: 10.1080/07391102.2018.1537895  1
2018 Kaliamurthi S, Selvaraj G, Kaushik AC, Gu KR, Wei DQ. Designing of CD8 and CD8-overlapped CD4 epitope vaccine by targeting late and early proteins of human papillomavirus. Biologics : Targets & Therapy. 12: 107-125. PMID 30323556 DOI: 10.2147/Btt.S177901  1
2018 Selvaraj G, Kaliamurthi S, Chandra Kaushik A, Khan A, Wei YK, Cho WC, Gu K, Wei DQ. Identification of target gene and prognostic evaluation for lung adenocarcinoma using gene expression meta-analysis, network analysis and neural network algorithms. Journal of Biomedical Informatics. PMID 30195659 DOI: 10.1016/J.Jbi.2018.09.004  1
2018 Selvaraj G, Wei D, Kaliamurthi S, Keren G. Prognostic Impact of Tissue Inhibitor of Metalloproteinase-1 in Non-Small Cell Lung Cancer: Systematic Review and Meta-Analysis. Current Medicinal Chemistry. PMID 30182835 DOI: 10.2174/0929867325666180904114455  1
2018 Peng S, Zhang X, Lu Y, Liao X, Lu K, Yang C, Liu J, Zhu W, Wei D. High-scalable Collaborated Parallel Framework for Large-scale Molecular Dynamic Simulation on Tianhe-2 Supercomputer. Ieee/Acm Transactions On Computational Biology and Bioinformatics. PMID 29994638 DOI: 10.1109/Tcbb.2018.2805709  1
2018 Kaushik AC, Bharadwaj S, Kumar S, Wei DQ. Nano-particle mediated inhibition of Parkinson's disease using computational biology approach. Scientific Reports. 8: 9169. PMID 29907754 DOI: 10.1038/S41598-018-27580-1  1
2018 Zhang XQ, Yuan JN, Selvaraj G, Ji GF, Chen XR, Wei DQ. Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties. Physical Chemistry Chemical Physics : Pccp. PMID 29901061 DOI: 10.1039/C8Cp01841C  1
2018 Bai Y, Yu Z, Liu R, Li N, Yan S, Yang K, Liu B, Wei D, Wang L. Author Correction: Pressure-Induced Crystallization and Phase Transformation of Para-xylene. Scientific Reports. 8: 9374. PMID 29899339 DOI: 10.1038/S41598-018-26714-9  1
2018 Khan A, Ali A, Junaid M, Liu C, Kaushik AC, Cho WCS, Wei DQ. Identification of novel drug targets for diamond-blackfan anemia based on RPS19 gene mutation using protein-protein interaction network. Bmc Systems Biology. 12: 39. PMID 29745857 DOI: 10.1186/S12918-018-0563-0  1
2018 Cai X, Li F, Lei H, Qu S, Qian C, Xiang D, Wei DQ, Wu W, Xu Q, Wang X. p.R180C mutation of glycosyltransferase B leads to B subgroup, an in vitro and in silico study. Vox Sanguinis. PMID 29726014 DOI: 10.1111/vox.12655  1
2018 Khan A, Junaid M, Kaushik AC, Ali A, Ali SS, Mehmood A, Wei DQ. Computational identification, characterization and validation of potential antigenic peptide vaccines from hrHPVs E6 proteins using immunoinformatics and computational systems biology approaches. Plos One. 13: e0196484. PMID 29715318 DOI: 10.1371/Journal.Pone.0196484  1
2018 Liu L, Xiong Y, Gao H, Wei DQ, Mitchell JC, Zhu X. dbAMEPNI: a database of alanine mutagenic effects for protein-nucleic acid interactions. Database : the Journal of Biological Databases and Curation. 2018. PMID 29688380 DOI: 10.1093/Database/Bay034  1
2018 Khan A, Saleem S, Idrees M, Ali SS, Junaid M, Chandra Kaushik A, Wei DQ. Allosteric ligands for the pharmacologically important Flavivirus target (NS5) from ZINC database based on pharmacophoric points, free energy calculations and dynamics correlation. Journal of Molecular Graphics & Modelling. 82: 37-47. PMID 29677482 DOI: 10.1016/J.Jmgm.2018.03.004  1
2018 Muhammd J, Khan A, Ali A, Fang L, Yanjing W, Xu Q, Wei D. Network Pharmacology: Exploring the Resources and Methodologies. Current Topics in Medicinal Chemistry. PMID 29600765 DOI: 10.2174/1568026618666180330141351  1
2018 Xiong Y, Zhu X, Dai H, Wei DQ. Survey of Computational Approaches for Prediction of DNA-Binding Residues on Protein Surfaces. Methods in Molecular Biology (Clifton, N.J.). 1754: 223-234. PMID 29536446 DOI: 10.1007/978-1-4939-7717-8_13  1
2018 Kaushik AC, Kumar S, Wei DQ, Sahi S. Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes. Frontiers in Chemistry. 6: 23. PMID 29492402 DOI: 10.3389/fchem.2018.00023  1
2018 Bai LY, Dai H, Xu Q, Junaid M, Peng SL, Zhu X, Xiong Y, Wei DQ. Prediction of Effective Drug Combinations by an Improved Naïve Bayesian Algorithm. International Journal of Molecular Sciences. 19. PMID 29401735 DOI: 10.3390/Ijms19020467  1
2018 Fan P, Lin QH, Guo Y, Zhao LL, Ning H, Liu MY, Wei DQ. The PPI network analysis of mRNA expression profile of uterus from primary dysmenorrheal rats. Scientific Reports. 8: 351. PMID 29321498 DOI: 10.1038/S41598-017-18748-2  1
2018 Song K, Ji G, Kumari KM, Wei D. Blending effect between n-decane and toluene in oxidation: a ReaxFF study Molecular Simulation. 44: 21-33. DOI: 10.1080/08927022.2017.1334882  1
2018 Zhang X, Chen X, Kaliamurthi S, Selvaraj G, Ji G, Wei D. Initial Decomposition of the Co-crystal of CL-20/TNT: Sensitivity Decrease under Shock Loading Journal of Physical Chemistry C. 122: 24270-24278. DOI: 10.1021/Acs.Jpcc.8B06953  1
2018 Ren H, Yuan J, Xu W, Chen T, Ji G, Wei D. Two-Dimensional Infrared Spectra of Cationic Dopamine under Different Electric Fields: Theoretical Studies from the Density Function Theory Anharmonic Potential Journal of Physical Chemistry C. 122: 17994-18004. DOI: 10.1021/Acs.Jpcc.8B05607  1
2018 Bai Y, Li N, Pei C, Yan Z, Li W, Wei D. High-pressure transformations of ortho-xylene probed by combined infrared and Raman spectroscopies Solid State Communications. 269: 96-101. DOI: 10.1016/J.Ssc.2017.09.022  1
2018 Zhang M, Chen Y, Wei D, Dai LH. Extraordinary creep relaxation time in a La-based metallic glass Journal of Materials Science. 53: 2956-2964. DOI: 10.1007/S10853-017-1725-Y  1
2017 Wei YK, Zhao XM, Li MM, Yu JX, Gurudeeban S, Hu YF, Ji GF, Wei DQ. Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures. Interdisciplinary Sciences, Computational Life Sciences. PMID 29282626 DOI: 10.1007/S12539-017-0278-8  1
2017 Hou S, Gu RX, Wei DQ. Inhibition of β-amyloid Channels with a Drug Candidate wgx-50 Revealed by Molecular Dynamics Simulations. Journal of Chemical Information and Modeling. PMID 29099594 DOI: 10.1021/Acs.Jcim.7B00452  1
2017 Zhao M, Wei DQ. Rare Diseases: Drug Discovery and Informatics Resource. Interdisciplinary Sciences, Computational Life Sciences. PMID 29094320 DOI: 10.1007/S12539-017-0270-3  1
2017 Yang HF, Zhang XN, Li Y, Zhang YH, Xu Q, Wei DQ. Theoretical Studies of Intracellular Concentration of Micro-organisms' Metabolites. Scientific Reports. 7: 9048. PMID 28831069 DOI: 10.1038/S41598-017-08793-2  1
2017 Yang F, Hu S, Li B, Dwyer VM, Hassan H, Wei DQ, Shi P. A Study of the Dynamic Relation between Physiological Changes and Spontaneous Expressions. Scientific Reports. 7: 7081. PMID 28765637 DOI: 10.1038/S41598-017-07122-X  1
2017 Bai Y, Yu Z, Liu R, Li N, Yan S, Yang K, Liu B, Wei D, Wang L. Pressure-Induced Crystallization and Phase Transformation of Para-xylene. Scientific Reports. 7: 5321. PMID 28706305 DOI: 10.1038/S41598-017-05639-9  1
2017 Li CD, Xu Q, Gu RX, Qu J, Wei DQ. The dynamic binding of cholesterol to the multiple sites of C99: as revealed by coarse-grained and all-atom simulations. Physical Chemistry Chemical Physics : Pccp. PMID 28102375 DOI: 10.1039/C6Cp07873G  1
2017 Xu Q, Xiong Y, Dai H, Kumari KM, Xu Q, Ou HY, Wei DQ. PDC-SGB: Prediction of Effective Drug Combinations Using a Stochastic Gradient Boosting Algorithm. Journal of Theoretical Biology. PMID 28099868 DOI: 10.1016/J.Jtbi.2017.01.019  1
2017 Yuan J, Wei Y, Zhang X, Chen X, Ji G, Kotni MK, Wei D. Shock response of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX): The C-N bond scission studied by molecular dynamics simulations Journal of Applied Physics. 122: 135901. DOI: 10.1063/1.5005804  1
2017 Zhang H, Xu Q, Xiong Y, Peng S, Kumari KM, Wei D. Membrane defect and water leakage caused by passive calcium permeation Journal of Molecular Liquids. 270: 227-233. DOI: 10.1016/J.Molliq.2017.12.127  1
2016 Wang YJ, Khan FI, Xu Q, Wei DQ. Recent Studies of Mitochondrial SLC25: Integration of experimental and computational approaches. Current Protein & Peptide Science. PMID 27829346 DOI: 10.2174/1389203718666161108095052  1
2016 Kotni MK, Zhao M, Wei DQ. Gene expression profiles and protein-protein interaction networks in amyotrophic lateral sclerosis patients with C9orf72 mutation. Orphanet Journal of Rare Diseases. 11: 148. PMID 27814735 DOI: 10.1186/S13023-016-0531-Y  1
2016 Zhang HY, Xu Q, Wang YK, Zhao TZ, Hu D, Wei DQ. The Passive Transmembrane Permeation Mechanisms of Monovalent Ions Explored by Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 27599103 DOI: 10.1021/acs.jctc.6b00695  1
2016 Khan FI, Nizami B, Anwer R, Gu KR, Bisetty K, Hassan MI, Wei DQ. Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens. Journal of Biomolecular Structure & Dynamics. 1-42. PMID 27366981 DOI: 10.1080/07391102.2016.1206837  1
2016 Dai H, Xu Q, Xiong Y, Liu W, Wei D. Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Resilient Back Propagation Algorithm. Current Drug Metabolism. PMID 27174458 DOI: 10.2174/1389200217666160513144551  1
2016 Khan FI, Wei DQ, Gu KR, Hassan MI, Tabrez S. Current updates on computer aided protein modeling and designing. International Journal of Biological Macromolecules. 85: 48-62. PMID 26730484 DOI: 10.1016/J.Ijbiomac.2015.12.072  1
2016 Khan FI, Aamir M, Wei DQ, Ahmad F, Hassan MI. Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 26727234 DOI: 10.1080/07391102.2015.1134346  1
2016 Khan FI, Bisetty K, Gu KR, Singh S, Permaul K, Hassan MI, Wei DQ. Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity Molecular Simulation. 1-11. DOI: 10.1080/08927022.2016.1237024  1
2016 Zhang HY, Xu Q, Li F, Tian PC, Wang YH, Xiong Y, Zhang YH, Wei DQ. Recent progresses of simulations on passive membrane permeations in China Molecular Simulation. 42: 799-808. DOI: 10.1080/08927022.2015.1135333  1
2016 Qi YY, Zhang T, Cheng Y, Chen XR, Wei DQ, Cai LC. Lattice dynamics and thermal conductivity of calcium fluoride via first-principles investigation Journal of Applied Physics. 119. DOI: 10.1063/1.4942841  1
2016 Wei YK, Yuan JN, Khan FI, Ji GF, Gu ZW, Wei DQ. Pressure induced superconductivity and electronic structure properties of scandium hydrides using first principles calculations Rsc Advances. 6: 81534-81541. DOI: 10.1039/C6Ra11862C  1
2016 Yuan J, Ji G, Chen X, Wei D, Zhao F, Wu Q. Phase transition, thermodynamics properties and IR spectrum of α- And γ-RDX: First principles and MD studies Chemical Physics Letters. 644: 250-254. DOI: 10.1016/J.Cplett.2015.11.062  1
2015 Wei YQ, Bi DX, Wei DQ, Ou HY. Prediction of Type II Toxin-Antitoxin Loci in Klebsiella pneumoniae Genome Sequences. Interdisciplinary Sciences, Computational Life Sciences. PMID 26662948 DOI: 10.1007/S12539-015-0135-6  1
2015 Zhao Y, Li J, Gu H, Wei D, Xu YC, Fu W, Yu Z. Conformational Preferences of π-π Stacking Between Ligand and Protein, Analysis Derived from Crystal Structure Data Geometric Preference of π-π Interaction. Interdisciplinary Sciences, Computational Life Sciences. 7: 211-20. PMID 26370211 DOI: 10.1007/S12539-015-0263-Z  1
2015 Fan HM, Gu RX, Wang YJ, Pi YL, Zhang YH, Xu Q, Wei DQ. Destabilization of Alzheimer's Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 25996452 DOI: 10.1021/Acs.Jpcb.5B03116  1
2015 Zhao M, Cai Y, Wei Y, Zhou F, He J, Wang G, Wei D, Zhang C. Personalized clinical data screening: Special issue on health informatics. Computers in Biology and Medicine. 61: 161-2. PMID 25921697 DOI: 10.1016/J.Compbiomed.2015.04.005  1
2015 Li L, Xiong Y, Zhang ZY, Guo Q, Xu Q, Liow HH, Zhang YH, Wei DQ. Improved feature-based prediction of SNPs in human cytochrome P450 enzymes. Interdisciplinary Sciences, Computational Life Sciences. 7: 65-77. PMID 25792441 DOI: 10.1007/S12539-014-0257-2  1
2015 Chen Q, Cheng X, Wei D, Xu Q. Molecular dynamics simulation studies of the wild type and E92Q/N155H mutant of Elvitegravir-resistance HIV-1 integrase. Interdisciplinary Sciences, Computational Life Sciences. 7: 36-42. PMID 25519157 DOI: 10.1007/S12539-014-0235-8  1
2015 Fan H, Gu R, Wei D. The α7 nAChR selective agonists as drug candidates for Alzheimer's disease. Advances in Experimental Medicine and Biology. 827: 353-65. PMID 25387975 DOI: 10.1007/978-94-017-9245-5_21  1
2015 Chen Q, Wei D. Human Cytochrome P450 and Personalized Medicine Advances in Experimental Medicine and Biology. 827: 341-351. PMID 25387974 DOI: 10.1007/978-94-017-9245-5_20  1
2015 Zhang T, Wei D. Recent Progress on Structural Bioinformatics Research of Cytochrome P450 and Its Impact on Drug Discovery Advances in Experimental Medicine and Biology. 827: 327-339. PMID 25387973 DOI: 10.1007/978-94-017-9245-5_19  1
2015 Lian P, Wei D. An application of QM/MM simulation: the second protonation of cytochrome P450. Advances in Experimental Medicine and Biology. 827: 311-24. PMID 25387972 DOI: 10.1007/978-94-017-9245-5_18  1
2015 Gu R, Liu LA, Wei D. Drug inhibition and proton conduction mechanisms of the influenza a M2 proton channel. Advances in Experimental Medicine and Biology. 827: 205-26. PMID 25387967 DOI: 10.1007/978-94-017-9245-5_13  1
2015 Wang Y, Gu R, Fan H, Ulmschneider J, Wei D. Applications of rare event dynamics on the free energy calculations for membrane protein systems. Advances in Experimental Medicine and Biology. 827: 71-82. PMID 25387960 DOI: 10.1007/978-94-017-9245-5_6  1
2015 Xu Q, Dai H, Zhao T, Wei D. Introduction to structural bioinformatics. Advances in Experimental Medicine and Biology. 827: 1-7. PMID 25387955 DOI: 10.1007/978-94-017-9245-5_1  1
2015 Yang F, Hu S, Ma X, Hassan H, Wei D. A new engineering approach to reveal correlation of physiological change and spontaneous expression from video images Proceedings of Spie. 9315. DOI: 10.1117/12.2077120  1
2015 Zhao T, Wang Y, Xu Q, Wei D. Molecular Dynamics Simulations of Calcium Binding Sites in the RCK Domain of the Mthk Gating Ring Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.2378  1
2014 Lian P, Guo HB, Riccardi D, Dong A, Parks JM, Xu Q, Pai EF, Miller SM, Wei DQ, Smith JC, Guo H. X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs. Biochemistry. 53: 7211-22. PMID 25343681 DOI: 10.1021/Bi500608U  1
2014 Xu K, Wei DQ, Chen XR, Ji GF. Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations. Journal of Molecular Modeling. 20: 2438. PMID 25234607 DOI: 10.1007/S00894-014-2438-7  1
2014 Sun Y, Xiong Y, Xu Q, Wei D. A hadoop-based method to predict potential effective drug combination. Biomed Research International. 2014: 196858. PMID 25147789 DOI: 10.1155/2014/196858  1
2014 Ge NN, Wei YK, Song ZF, Chen XR, Ji GF, Zhao F, Wei DQ. Anisotropic responses and initial decomposition of condensed-phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique. The Journal of Physical Chemistry. B. 118: 8691-9. PMID 24964079 DOI: 10.1021/jp502432g  1
2014 Wang Y, Zhao T, Wei D, Strandberg E, Ulrich AS, Ulmschneider JP. How reliable are molecular dynamics simulations of membrane active antimicrobial peptides? Biochimica Et Biophysica Acta. 1838: 2280-8. PMID 24747526 DOI: 10.1016/J.Bbamem.2014.04.009  1
2014 Wang XD, Huang JL, Yang L, Wei DQ, Qi YX, Jiang ZL. Identification of human disease genes from interactome network using graphlet interaction. Plos One. 9: e86142. PMID 24465923 DOI: 10.1371/Journal.Pone.0086142  1
2014 Ma LN, Du ZZ, Lian P, Wei DQ. A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2. Interdisciplinary Sciences, Computational Life Sciences. 6: 25-31. PMID 24464701 DOI: 10.1007/S12539-014-0184-2  1
2014 Zhao M, Chang HT, Zhou Q, Zeng T, Shih CS, Liu ZP, Chen L, Wei DQ. Predicting protein-ligand interactions based on chemical preference features with its application to new D-amino acid oxidase inhibitor discovery. Current Pharmaceutical Design. 20: 5202-11. PMID 24410568 DOI: 10.2174/1381612820666140306104823  1
2014 Wang Y, Hu D, Wei D. Transmembrane Permeation Mechanism of Charged Methyl Guanidine Biophysical Journal. 10: 1717-1726. DOI: 10.1016/J.Bpj.2014.11.2204  1
2014 Lian P, Guo HB, Smith JC, Wei DQ, Guo H. Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: A quantum mechanical/molecular mechanical study Cellulose. 21: 937-949. DOI: 10.1007/S10570-013-0011-7  1
2013 Chen Q, Buolamwini JK, Smith JC, Li A, Xu Q, Cheng X, Wei D. Impact of resistance mutations on inhibitor binding to HIV-1 integrase. Journal of Chemical Information and Modeling. 53: 3297-307. PMID 24205814 DOI: 10.1021/Ci400537N  1
2013 Gu RX, Liu LA, Wei DQ. Structural and energetic analysis of drug inhibition of the influenza A M2 proton channel. Trends in Pharmacological Sciences. 34: 571-80. PMID 24011996 DOI: 10.1016/J.Tips.2013.08.003  1
2013 Zhao M, Zhou Q, Ma W, Wei DQ. Exploring the ligand-protein networks in traditional chinese medicine: current databases, methods, and applications. Evidence-Based Complementary and Alternative Medicine : Ecam. 2013: 806072. PMID 23818932 DOI: 10.1007/978-94-017-9245-5_14  1
2013 Lian P, Li J, Wang DQ, Wei DQ. Car-Parrinello molecular dynamics/molecular mechanics (CPMD/MM) simulation study of coupling and uncoupling mechanisms of Cytochrome P450cam. The Journal of Physical Chemistry. B. 117: 7849-56. PMID 23742631 DOI: 10.1021/Jp312107R  1
2013 Gu RX, Liu LA, Wang YH, Xu Q, Wei DQ. Structural comparison of the wild-type and drug-resistant mutants of the influenza A M2 proton channel by molecular dynamics simulations. The Journal of Physical Chemistry. B. 117: 6042-51. PMID 23594107 DOI: 10.1021/Jp312396Q  1
2013 Chen SG, Gu RX, Dai H, Wei DQ. Virtual screening for alpha7 nicotinic acetylcholine receptor for treatment of Alzheimer's disease. Journal of Molecular Graphics & Modelling. 39: 98-107. PMID 23261879 DOI: 10.1016/J.Jmgm.2012.11.008  1
2013 Huang L, Yuan X, Cui S, Wei D. The compression behaviors of zirconium from the first - principle calculations Journal of Atomic and Molecular Sciences. 4: 269-279. DOI: 10.4208/Jams.082712.092912A  1
2013 Wei D. Structural Bioinformatics and Chinese Traditional Medicine Database For Drug Design and Personalized Medicine Journal of Antivirals & Antiretrovirals. DOI: 10.4172/1948-5964.S1.15  0.01
2013 Wei YK, Ge NN, Ji GF, Chen XR, Cai LC, Zhou SQ, Wei DQ. Elastic, superconducting, and thermodynamic properties of the cubic metallic phase of AlH3 via first-principles calculations Journal of Applied Physics. 114. DOI: 10.1063/1.4821287  1
2013 Cui S, Wei D, Hu H, Gong Z. Mechanical instability and ideal strengths of layered M2SC (M = Ti, Zr, and Hf) compounds Journal of Applied Physics. 113: 83516. DOI: 10.1063/1.4791709  1
2013 Cui S, Wei D, Zhang Q, Gong Z, Hu H. Newly found phase transition and mechanical stability of AuAl2: A first-principles study Journal of Alloys and Compounds. 574: 486-489. DOI: 10.1016/J.Jallcom.2013.05.002  1
2013 Zhang P, Meng F, Gong Z, Ji G, Cui S, Wei D. First-principles study of structure and properties of ω-Ti2Zr Computational Materials Science. 74: 129-137. DOI: 10.1016/J.Commatsci.2013.03.025  1
2012 Zhang T, Dai H, Liu LA, Lewis DF, Wei D. Classification Models for Predicting Cytochrome P450 Enzyme-Substrate Selectivity. Molecular Informatics. 31: 53-62. PMID 27478177 DOI: 10.1002/Minf.201100052  1
2012 Huo J, Murray A, Wei D. Adaptive Visual and Auditory Map Alignment in Barn Owl Superior Colliculus and Its Neuromorphic Implementation Ieee Transactions On Neural Networks. 23: 1486-1497. PMID 24807931 DOI: 10.1109/Tnnls.2012.2204771  1
2012 Ge NN, Wei YK, Ji GF, Chen XR, Zhao F, Wei DQ. Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations. The Journal of Physical Chemistry. B. 116: 13696-704. PMID 23078752 DOI: 10.1021/jp309120t  1
2012 Wang Y, Wu XL, Wei DQ, Li YX, Wang JF. Autoinhibitory mechanism for the mutation-induced impaired FGF9 signaling. Journal of Chemical Information and Modeling. 52: 2422-9. PMID 22920789 DOI: 10.1021/Ci3003045  1
2012 Zhang T, Zhou Q, Pang Y, Wang Y, Jin C, Huo J, Liu LA, Wei D. CYP-nsSNP: a specialized database focused on effect of non-synonymous SNPs on function of CYPs. Interdisciplinary Sciences, Computational Life Sciences. 4: 83-9. PMID 22843230 DOI: 10.1007/S12539-012-0125-X  1
2012 Zhang T, Zhao M, Pang Y, Zhang W, Angela Liu L, Wei DQ. Recent progress on bioinformatics, functional genomics, and metabolomics research of cytochrome P450 and its impact on drug discovery. Current Topics in Medicinal Chemistry. 12: 1346-55. PMID 22690681 DOI: 10.2174/156802612801319052  1
2012 Wei DQ. New drug design based on multi-targets and system biology approach in light of real time DNA sequencing technologies Current Topics in Medicinal Chemistry. 12: 1309. PMID 22690677 DOI: 10.2174/156802612801319061  1
2012 Li L, Chen Q, Wei DQ. Prediction and functional analysis of single nucleotide polymorphisms. Current Drug Metabolism. 13: 1012-23. PMID 22591351 DOI: 10.2174/138920012802138561  1
2012 Wei DQ, Chen Q. Editorial: SNPs of drug metabolic enzymes and personalized medicine Part II. Current Drug Metabolism. 13: 951. PMID 22475268  1
2012 Gao J, Li L, Wu X, Wei DQ. BioNetSim: a Petri net-based modeling tool for simulations of biochemical processes. Protein & Cell. 3: 225-9. PMID 22410784 DOI: 10.1007/S13238-012-2019-4  1
2012 Li J, Wei DQ, Wang JF, Yu ZT, Chou KC. Molecular dynamics simulations of CYP2E1. Medicinal Chemistry (Shariqah (United Arab Emirates)). 8: 208-21. PMID 22385180 DOI: 10.2174/157340612800493692  1
2012 Zhang T, Wei DQ, Chou KC. A pharmacophore model specific to active site of CYP1A2 with a novel molecular modeling explorer and CoMFA. Medicinal Chemistry (Shariqah (United Arab Emirates)). 8: 198-207. PMID 22385179  1
2012 Li L, Wei DQ, Wang JF, Chou KC. SCYPPred: a web-based predictor of SNPs for human cytochrome P450. Protein and Peptide Letters. 19: 57-61. PMID 21919859 DOI: 10.2174/092986612798472785  1
2012 Cui S, Wei D, Hu H, Feng W, Gong Z. First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds Journal of Solid State Chemistry. 191: 147-152. DOI: 10.1016/J.Jssc.2012.03.014  1
2012 Yuan X, Wei D, Cheng Y, Ji G, Zhang Q, Gong Z. Pressure effects on elastic and thermodynamic properties of Zr3Al intermetallic compound Computational Materials Science. 58: 125-130. DOI: 10.1016/J.Commatsci.2012.02.019  1
2011 Li J, Wei DQ, Wang JF, Li YX. A negative cooperativity mechanism of human CYP2E1 inferred from molecular dynamics simulations and free energy calculations. Journal of Chemical Information and Modeling. 51: 3217-25. PMID 22077825 DOI: 10.1021/Ci2004016  1
2011 Wei DQ, Gao L, Zhang J, Yan LW, Hu JH, Chen L, Gong ZZ, Guo YX, Han Y. Role of dipole elongation in orientationally ordered liquids. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 83: 061703. PMID 21797383 DOI: 10.1103/Physreve.83.061703  1
2011 Yao Y, Zhang T, Xiong Y, Li L, Huo J, Wei DQ. Mutation probability of cytochrome P450 based on a genetic algorithm and support vector machine. Biotechnology Journal. 6: 1367-76. PMID 21721128 DOI: 10.1002/Biot.201000450  1
2011 Gu RX, Liu LA, Wei DQ, Du JG, Liu L, Liu H. Free energy calculations on the two drug binding sites in the M2 proton channel. Journal of the American Chemical Society. 133: 10817-25. PMID 21711026 DOI: 10.1021/Ja1114198  1
2011 Wei DQ. SNPS of drug metabolic enzymes and personalized medicine: part I Current Drug Metabolism. 12: 411. PMID 21644926  1
2011 Gu RX, Zhong YQ, Wei DQ. Structural basis of agonist selectivity for different nAChR subtypes: insights from crystal structures, mutation experiments and molecular simulations. Current Pharmaceutical Design. 17: 1652-62. PMID 21619531 DOI: 10.2174/138161211796355119  1
2011 Zhang T, Liu LA, Lewis DF, Wei DQ. Long-range effects of a peripheral mutation on the enzymatic activity of cytochrome P450 1A2. Journal of Chemical Information and Modeling. 51: 1336-46. PMID 21598960 DOI: 10.1021/Ci200112B  1
2011 He J, Wei DQ, Wang JF, Chou KC. Predicting protein-ligand binding sites based on an improved geometric algorithm. Protein and Peptide Letters. 18: 997-1001. PMID 21592081 DOI: 10.2174/092986611796378756  1
2011 Lv HM, Guo XL, Gu RX, Wei DQ. Free energy calculations and binding analysis of two potential anti- influenza drugs with Polymerase basic protein-2 (PB2). Protein and Peptide Letters. 18: 1002-9. PMID 21592080 DOI: 10.2174/092986611796378675  1
2011 Lian P, Wei DQ, Wang JF, Chou KC. An allosteric mechanism inferred from molecular dynamics simulations on phospholamban pentamer in lipid membranes. Plos One. 6: e18587. PMID 21525996 DOI: 10.1371/Journal.Pone.0018587  1
2011 Arias HR, Gu RX, Feuerbach D, Guo BB, Ye Y, Wei DQ. Novel positive allosteric modulators of the human α7 nicotinic acetylcholine receptor. Biochemistry. 50: 5263-78. PMID 21510634 DOI: 10.1021/Bi102001M  1
2011 Zhang T, Chen Q, Li L, Liu LA, Wei DQ. In silico prediction of cytochrome P450-mediated drug metabolism. Combinatorial Chemistry & High Throughput Screening. 14: 388-95. PMID 21470181 DOI: 10.2174/138620711795508412  1
2011 Chen Q, Zhang T, Wang JF, Wei DQ. Advances in human cytochrome p450 and personalized medicine. Current Drug Metabolism. 12: 436-44. PMID 21453272 DOI: 10.2174/138920011795495259  1
2011 Xiong Y, Liu J, Wei DQ. An accurate feature-based method for identifying DNA-binding residues on protein surfaces. Proteins. 79: 509-17. PMID 21069866 DOI: 10.1002/Prot.22898  1
2011 Liu S, Chang J, Wei D, Chen X, Zhang Q, Gong Z, Ji G, Guo Y. Properties and phase transitions of the solid β-HMX: different force fields Journal of Atomic and Molecular Sciences. 3: 41-48. DOI: 10.4208/Jams.032811.051411A  1
2011 Wei DQ. Editorial Current Drug Metabolism. 12: 411. DOI: 10.2174/138920011795495295  1
2011 Zhang L, Ji G, Zhao F, Meng C, Wei D. The first-principle studies of the crystal phase transitions: Fd3m-MgAl2O4→F4-3m-MgAl2O4 Physica B-Condensed Matter. 406: 335-338. DOI: 10.1016/J.Physb.2010.10.054  1
2011 Yuan X, Wei D, Chen X, Zhang Q, Gong Z. The first-principles calculations for the elastic properties of Zr2Al under compression Journal of Alloys and Compounds. 509: 769-774. DOI: 10.1016/J.Jallcom.2010.09.084  1
2010 Chang J, Lian P, Wei DQ, Chen XR, Zhang QM, Gong ZZ. Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations. Physical Review Letters. 105: 188302. PMID 21231142 DOI: 10.1103/Physrevlett.105.188302  1
2010 Xie Z, Zhang T, Wang JF, Chou KC, Wei DQ. The computational model to predict accurately inhibitory activity for inhibitors towards CYP3A4. Computers in Biology and Medicine. 40: 845-52. PMID 20951982 DOI: 10.1016/J.Compbiomed.2010.09.004  1
2010 Zi J, Liu D, Ma P, Huang H, Zhu J, Wei D, Yang J, Chen C. Effects of CYP2C9*3 and CYP2C9*13 on Diclofenac Metabolism and Inhibition-based Drug-Drug Interactions. Drug Metabolism and Pharmacokinetics. 25: 343-50. PMID 20814155 DOI: 10.2133/Dmpk.Dmpk-10-Rg-009  1
2010 Wang Y, Wei DQ, Wang JF. Molecular dynamics studies on T1 lipase: insight into a double-flap mechanism. Journal of Chemical Information and Modeling. 50: 875-8. PMID 20443585 DOI: 10.1021/Ci900458U  1
2010 Guo X, Wang JF, Zhu Y, Wei DQ. Recent Progress on Computer-Aided Inhibitor Design of H5N1 Influenza A Virus. Current Computer-Aided Drug Design. 6: 139-46. PMID 20402663 DOI: 10.2174/157340910791202487  1
2010 Arias HR, Gu RX, Feuerbach D, Wei DQ. Different interaction between the agonist JN403 and the competitive antagonist methyllycaconitine with the human alpha7 nicotinic acetylcholine receptor. Biochemistry. 49: 4169-80. PMID 20377277 DOI: 10.1021/bi901999v  1
2010 Lian P, Liu LA, Shi Y, Bu Y, Wei D. Tethered-hopping model for protein-DNA binding and unbinding based on Sox2-Oct1-Hoxb1 ternary complex simulations. Biophysical Journal. 98: 1285-93. PMID 20371328 DOI: 10.1016/J.Bpj.2009.12.4274  1
2010 Cui HL, Ji GF, Chen XR, Zhu WH, Zhao F, Wen Y, Wei DQ. First-principles study of high-pressure behavior of solid beta-HMX. The Journal of Physical Chemistry. A. 114: 1082-92. PMID 20028003 DOI: 10.1021/Jp9090969  1
2010 Chang J, Lian P, Wei D, Chen X, Zhang Q, Gong Z. Publisher's Note: Thermal Decomposition of the Solid Phase of Nitromethane: Ab Initio Molecular Dynamics Simulations [Phys. Rev. Lett. 105, 188302 (2010)] Physical Review Letters. 105: 229902. DOI: 10.1103/Physrevlett.105.229902  1
2010 Xu K, Chen XR, Wei DQ, Gou QQ. Surface corrugation in rotational and diffractive scattering of O 2 from LiF (001) Communications in Theoretical Physics. 54: 1112-1120. DOI: 10.1088/0253-6102/54/6/27  1
2010 Cui H, Ji G, Zhao J, Zhao F, Chen X, Zhang Q, Wei D. Ab initio and molecular dynamics studies of solid β-HMX: effects of hydrostatic pressure and high temperature Molecular Simulation. 36: 670-681. DOI: 10.1080/08927021003720520  1
2010 Cui H, Ji G, Chen X, Zhang Q, Wei D, Zhao F. Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7- tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation Journal of Chemical & Engineering Data. 55: 3121-3129. DOI: 10.1021/Je100009M  1
2010 Chang J, Chen X, Wei D, Yuan X. Elastic constants and anisotropy of β-BC2N under pressure Physica B-Condensed Matter. 405: 3751-3755. DOI: 10.1016/J.Physb.2010.05.080  1
2010 Gu H, Chen H, Wei D, Wang J. Molecular dynamics simulations exploring drug resistance in HIV-1 proteases Chinese Science Bulletin. 55: 2677-2683. DOI: 10.1007/S11434-010-3257-6  1
2010 Tang B, Gong K, Wang J, Li Y, Wei D. The structure of phospholamban and its MD simulations Chinese Science Bulletin. 55: 1619-1624. DOI: 10.1007/S11434-009-3700-8  1
2010 Wang J, Zhang C, Wei D, Li Y. Docking and molecular dynamics studies on CYP2D6 Chinese Science Bulletin. 55: 1877-1880. DOI: 10.1007/S11434-009-3697-Z  1
2009 Wang JF, Gong K, Wei DQ, Li YX. Structural flexibility and interactions of PTP1B's S-loop. Interdisciplinary Sciences, Computational Life Sciences. 1: 214-9. PMID 20640840 DOI: 10.1007/S12539-009-0047-4  1
2009 Wang JF, Wei DQ, Chou KC. Insights from investigating the interactions of adamantane-based drugs with the M2 proton channel from the H1N1 swine virus. Biochemical and Biophysical Research Communications. 388: 413-7. PMID 19665993 DOI: 10.1016/J.Bbrc.2009.08.026  1
2009 Wang JF, Wei DQ. Role of structural bioinformatics and traditional Chinese medicine databases in pharmacogenomics. Pharmacogenomics. 10: 1213-5. PMID 19663664 DOI: 10.2217/Pgs.09.81  1
2009 Wang JF, Yan JY, Wei DQ, Chou KC. Binding of CYP2C9 with diverse drugs and its implications for metabolic mechanism. Medicinal Chemistry (Shariqah (United Arab Emirates)). 5: 263-70. PMID 19442216 DOI: 10.2174/157340609788185954  1
2009 Gu RX, Gu H, Xie ZY, Wang JF, Arias HR, Wei DQ, Chou KC. Possible drug candidates for Alzheimer's disease deduced from studying their binding interactions with alpha7 nicotinic acetylcholine receptor. Medicinal Chemistry (ShäRiqah (United Arab Emirates)). 5: 250-62. PMID 19442215 DOI: 10.2174/157340609788185909  1
2009 Gong K, Li L, Wang JF, Cheng F, Wei DQ, Chou KC. Binding mechanism of H5N1 influenza virus neuraminidase with ligands and its implication for drug design. Medicinal Chemistry (Shariqah (United Arab Emirates)). 5: 242-9. PMID 19442214 DOI: 10.2174/157340609788185936  1
2009 Wang JF, Gong K, Wei DQ, Li YX, Chou KC. Molecular dynamics studies on the interactions of PTP1B with inhibitors: from the first phosphate-binding site to the second one. Protein Engineering, Design & Selection : Peds. 22: 349-55. PMID 19380334 DOI: 10.1093/Protein/Gzp012  1
2009 Zeng QK, Du HL, Wang JF, Wei DQ, Wang XN, Li YX, Lin Y. Reversal of coenzyme specificity and improvement of catalytic efficiency of Pichia stipitis xylose reductase by rational site-directed mutagenesis. Biotechnology Letters. 31: 1025-9. PMID 19330484 DOI: 10.1007/S10529-009-9980-X  1
2009 Wang JF, Zhang CC, Chou KC, Wei DQ. Structure of cytochrome p450s and personalized drug. Current Medicinal Chemistry. 16: 232-44. PMID 19149574 DOI: 10.2174/092986709787002727  1
2009 Lu L, Wei D, Chen X, Ji G, Wang X, Chang J, Zhang Q, Gong Z. The pressure-induced phase transition of the solid -HMX Molecular Physics. 107: 2373-2385. DOI: 10.1080/00268970903313642  1
2009 Li W, Yang B, Wang Y, Wei D, Whiteley C, Wang X. Molecular modeling of substrate selectivity of Candida antarctica lipase B and Candida rugosa lipase towards c9, t11- and t10, c12-conjugated linoleic acid Journal of Molecular Catalysis B-Enzymatic. 57: 299-303. DOI: 10.1016/J.Molcatb.2008.10.009  1
2008 Wang JF, Wei DQ, Chou KC. Drug candidates from traditional chinese medicines. Current Topics in Medicinal Chemistry. 8: 1656-65. PMID 19075772 DOI: 10.2174/156802608786786633  1
2008 Wang JF, Wei DQ, Chou KC. Pharmacogenomics and personalized use of drugs. Current Topics in Medicinal Chemistry. 8: 1573-9. PMID 19075768 DOI: 10.2174/156802608786786534  1
2008 Zhu J, Cheng Y, Bai TC, Lu Y, Chang Z, Wei D, Stell G. Solvent dynamics effect in condensed-phase electron-transfer reactions Journal of Physical Chemistry B. 112: 3735-3745. PMID 18307335 DOI: 10.1021/Jp077637Q  1
2008 Wang JF, Wei DQ, Chen C, Li Y, Chou KC. Molecular modeling of two CYP2C19 SNPs and its implications for personalized drug design. Protein and Peptide Letters. 15: 27-32. PMID 18221009 DOI: 10.2174/092986608783330305  1
2008 Wang J, Wei D, Du H, Li Y, Chou K. Molecular Modeling Studies on NADP-Dependence of Candida Tropicalis Strain Xylose Reductase~!2008-09-23~!2008-11-10~!2008-12-04~! The Open Bioinformatics Journal. 2: 72-79. DOI: 10.2174/1875036200802010072  1
2008 Lu L, Wei D, Chen X, Lian D, Ji G, Zhang Q, Gong Z. The first principle studies of the structural and vibrational properties of solid -HMX under compression Molecular Physics. 106: 2569-2580. DOI: 10.1080/00268970802616343  1
2008 Tian F, Chen J, Zhu J, Wei D. Magnetism of thin polycrystalline nickel nanowires Journal of Applied Physics. 103: 13901. DOI: 10.1063/1.2825617  1
2008 Lu L, Wei D, Chen X, Ji G, Zhang Q, Gong Z. WITHDRAWN: The structural and vibrational properties of the solid β-HMX by the isothermal molecular dynamics simulations Physica B-Condensed Matter. DOI: 10.1016/J.Physb.2008.08.009  1
2007 Guo X, Zhu Y, Li Y, Shi P, Zhou H, Yao J, Huang Z, Wei D. Genetic insight of the H5N1 hemagglutinin cleavage site Chinese Science Bulletin. 52: 2374-2379. PMID 32214726 DOI: 10.1007/S11434-007-0374-Y  1
2007 Li Y, Wei DQ, Gao WN, Gao H, Liu BN, Huang CJ, Xu WR, Liu DK, Chen HF, Chou KC. Computational approach to drug design for oxazolidinones as antibacterial agents. Medicinal Chemistry (Shariqah (United Arab Emirates)). 3: 576-82. PMID 18045208 DOI: 10.2174/157340607782360362  1
2007 Chen HF, Wu MY, Wang Z, Wei DQ. Insight into the metabolism rate of quinone analogues from molecular dynamics simulation and 3D-QSMR methods. Chemical Biology & Drug Design. 70: 290-301. PMID 17937775 DOI: 10.1111/J.1747-0285.2007.00561.X  1
2007 Zheng H, Wei DQ, Zhang R, Wang C, Wei H, Chou KC. Screening for new agonists against Alzheimer's disease. Medicinal Chemistry (Shariqah (United Arab Emirates)). 3: 488-93. PMID 17897076 DOI: 10.2174/157340607781745492  1
2007 Wei DQ, Wang YJ, Wang L, Hu JH, Gong ZZ, Guo YX, Zhu YS. Molecular dynamics simulations of dipolar fluids in orientationally ordered phases. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 061702. PMID 17677278 DOI: 10.1103/Physreve.75.061702  1
2007 Wang JF, Wei DQ, Lin Y, Wang YH, Du HL, Li YX, Chou KC. Insights from modeling the 3D structure of NAD(P)H-dependent D-xylose reductase of Pichia stipitis and its binding interactions with NAD and NADP. Biochemical and Biophysical Research Communications. 359: 323-9. PMID 17544374 DOI: 10.1016/J.Bbrc.2007.05.101  1
2007 Li L, Wei DQ, Wang JF, Chou KC. Computational studies of the binding mechanism of calmodulin with chrysin. Biochemical and Biophysical Research Communications. 358: 1102-7. PMID 17521610 DOI: 10.1016/J.Bbrc.2007.05.053  1
2007 Gao WN, Wei DQ, Li Y, Gao H, Xu WR, Li AX, Chou KC. Agaritine and its derivatives are potential inhibitors against HIV proteases. Medicinal Chemistry (Shariqah (United Arab Emirates)). 3: 221-6. PMID 17504192 DOI: 10.2174/157340607780620644  1
2007 Wang JF, Wei DQ, Li L, Zheng SY, Li YX, Chou KC. 3D structure modeling of cytochrome P450 2C19 and its implication for personalized drug design. Biochemical and Biophysical Research Communications. 355: 513-9. PMID 17307149 DOI: 10.1016/j.bbrc.2007.01.185  1
2007 Wei H, Zhang R, Wang C, Zheng H, Li A, Chou KC, Wei DQ. Molecular insights of SAH enzyme catalysis and implication for inhibitor design. Journal of Theoretical Biology. 244: 692-702. PMID 17069857 DOI: 10.1016/J.Jtbi.2006.09.011  1
2007 Sirois S, Zhang R, Gao W, Gao H, Li Y, Zheng H, Wei DQ. Discovery of potent Anti-SARS-CoV MPro inhibitors Current Computer-Aided Drug Design. 3: 191-200. DOI: 10.2174/157340907781695440  1
2007 Wang C, Zheng H, Wei H, Zhang R, Chen H, Wei D. STRUCTURE AND VIBRATIONAL FREQUENCIES OF Ph3PCl2 WITH DISCRETE SOLVENT MOLECULES AND IN GAS PHASE Journal of Theoretical and Computational Chemistry. 6: 511-521. DOI: 10.1142/S0219633607003131  1
2007 Liu H, Zhao J, Du J, Gong Z, Ji G, Wei D. High-pressure behavior of TATB crystal by density functional theory Physics Letters A. 367: 383-388. DOI: 10.1016/J.Physleta.2007.03.048  1
2006 Chou KC, Wei DQ, Du QS, Sirois S, Zhong WZ. Progress in computational approach to drug development against SARS. Current Medicinal Chemistry. 13: 3263-70. PMID 17168850 DOI: 10.2174/092986706778773077  1
2006 Zhang R, Wei DQ, Du QS, Chou KC. Molecular modeling studies of peptide drug candidates against SARS. Medicinal Chemistry (Shariqah (United Arab Emirates)). 2: 309-14. PMID 16948478 DOI: 10.2174/157340606776930736  1
2006 Gao WN, Li Y, Zhang R, Gao H, Xu WR, Li AX, Du QS, Zhang X, Wei DQ. [Screening of new HIV inhibitors based on the database of traditional Chinese medicine]. Yao Xue Xue Bao = Acta Pharmaceutica Sinica. 41: 241-6. PMID 16758996  1
2006 Wei DQ, Du QS, Sun H, Chou KC. Insights from modeling the 3D structure of H5N1 influenza virus neuraminidase and its binding interactions with ligands. Biochemical and Biophysical Research Communications. 344: 1048-55. PMID 16647045 DOI: 10.1016/J.Bbrc.2006.03.210  1
2006 Liu H, Zhao J, Wei D, Gong Z. Structural and vibrational properties of solid nitromethane under high pressure by density functional theory. The Journal of Chemical Physics. 124: 124501. PMID 16599691 DOI: 10.1063/1.2179801  1
2006 Gan YR, Huang H, Huang YD, Rao CM, Zhao Y, Liu JS, Wu L, Wei DQ. Synthesis and activity of an octapeptide inhibitor designed for SARS coronavirus main proteinase. Peptides. 27: 622-5. PMID 16242214 DOI: 10.1016/j.peptides.2005.09.006  1
2006 Kem W, Soti F, Wildeboer K, LeFrancois S, MacDougall K, Wei DQ, Chou KC, Arias HR. The nemertine toxin anabaseine and its derivative DMXBA (GTS-21): Chemical and pharmacological properties Marine Drugs. 4: 255-273. DOI: 10.3390/Md403255  1
2006 Liu H, Zhao J, Ji G, Wei D, Gong Z. Vibrational properties of molecule and crystal of TATB: A comparative density functional study Physics Letters A. 358: 63-69. DOI: 10.1016/J.Physleta.2006.04.096  1
2006 Liu H, Zhao J, Ji G, Gong Z, Wei D. Compressibility of liquid nitromethane in the high-pressure regime Physica B-Condensed Matter. 382: 334-339. DOI: 10.1016/J.Physb.2006.03.018  1
2005 Sirois S, Tsoukas CM, Chou KC, Wei D, Boucher C, Hatzakis GE. Selection of molecular descriptors with artificial intelligence for the understanding of HIV-1 protease peptidomimetic inhibitors-activity. Medicinal Chemistry (ShäRiqah (United Arab Emirates)). 1: 173-84. PMID 16787312 DOI: 10.2174/1573406053175238  1
2005 Wei DQ, Sirois S, Du QS, Arias HR, Chou KC. Theoretical studies of Alzheimer's disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives. Biochemical and Biophysical Research Communications. 338: 1059-64. PMID 16256952 DOI: 10.1016/j.bbrc.2005.10.047  1
2005 Du Q, Wang S, Wei D, Sirois S, Chou KC. Molecular modeling and chemical modification for finding peptide inhibitor against severe acute respiratory syndrome coronavirus main proteinase. Analytical Biochemistry. 337: 262-70. PMID 15691506 DOI: 10.1016/J.Ab.2004.10.003  1
2005 Sirois S, Hatzakis G, Wei D, Du Q, Chou KC. Assessment of chemical libraries for their druggability. Computational Biology and Chemistry. 29: 55-67. PMID 15680586 DOI: 10.1016/J.Compbiolchem.2004.11.003  1
2004 Du QS, Wang SQ, Zhu Y, Wei DQ, Guo H, Sirois S, Chou KC. Polyprotein cleavage mechanism of SARS CoV Mpro and chemical modification of the octapeptide. Peptides. 25: 1857-64. PMID 15501516 DOI: 10.1016/j.peptides.2004.06.018  1
2004 Sirois S, Wei DQ, Du Q, Chou KC. Virtual screening for SARS-CoV protease based on KZ7088 pharmacophore points. Journal of Chemical Information and Computer Sciences. 44: 1111-22. PMID 15154780 DOI: 10.1021/ci034270n  1
2003 Du Q, Wei D, Chou K. Correlations of amino acids in proteins. Peptides. 24: 1863-1869. PMID 15127938 DOI: 10.1016/J.Peptides.2003.10.012  1
2002 Wei D, Truchon JF, Sirois S, Salahub D. Solvation of formic acid and proton transfer in hydrated clusters Journal of Chemical Physics. 116: 6028-6038. DOI: 10.1063/1.1458543  1
2001 Wei D, Guo H, Salahub DR. Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 64: 011907/1-011907/4. PMID 11461288 DOI: 10.1103/Physreve.64.011907  1
2000 Iftimie R, Salahub D, Wei D, Schofield J. Using a classical potential as an efficient importance function for sampling from an ab initio potential Journal of Chemical Physics. 113: 4852-4862. DOI: 10.1063/1.1289534  1
2000 Wei D, Proynov EI, Milet A, Salahub DR. Solvation of the hydroxide anion: A combined DFT and molecular dynamics study Journal of Physical Chemistry A. 104: 2384-2395. DOI: 10.1021/Jp992540S  1
1997 Wei D, Salahub DR. Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing Journal of Chemical Physics. 106: 6086-6094. DOI: 10.1063/1.473607  1
1995 Wei D, Blum L. Solvation thermodynamic functions in the mean spherical approximation: Behavior near the solvent critical region Journal of Chemical Physics. 102: 4217-4226. DOI: 10.1063/1.469469  1
1995 Dunbar RC, McMahon TB, Thölmann D, Tonner DS, Salahub DR, Wei D. Zero-pressure thermal-radiation-induced dissociation of gas-phase cluster ions: Comparison of theory and experiment for (H2O)2Cl- and (H2O)3C- Journal of the American Chemical Society. 117: 12819-12825. DOI: 10.1021/Ja00156A020  1
1994 Wei D, Salahub DR. Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study The Journal of Chemical Physics. 101: 7633-7642. DOI: 10.1063/1.468256  1
1994 Wei D, Salahub DR. A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution Chemical Physics Letters. 224: 291-296. DOI: 10.1016/0009-2614(94)00540-0  1
1993 Wei D, Patey GN. Dynamical properties of a ferroelectric nematic liquid crystal. Physical Review E. 47: 2954-2957. PMID 9960332 DOI: 10.1103/Physreve.47.2954  1
1993 Wei D, Patey GN, Perera A. Orientational order in simple dipolar fluids: Density-functional theory and absolute-stability conditions. Physical Review E. 47: 506-512. PMID 9960027 DOI: 10.1103/Physreve.47.506  1
1993 Wei D, Torrie GM, Patey GN. Molecular solvent model for an electrical double layer: Effects of ionic polarizability Journal of Chemical Physics. 99: 3990-3997. DOI: 10.1063/1.466121  1
1992 Attard P, Wei D, Patey GN. On the existence of exact conditions in the theory of electrical double layers Journal of Chemical Physics. 96: 3767-3771. DOI: 10.1063/1.461881  1
1991 Wei D, Patey GN. Dielectric relaxation of electrolyte solutions Journal of Chemical Physics. 94: 6795-6806. DOI: 10.1063/1.460257  1
1991 Wei D, Patey GN. Dielectric relaxation of liquid mixtures Journal of Chemical Physics. 94: 6785-6794. DOI: 10.1063/1.460256  1
1991 Ursenbach CP, Wei D, Patey GN. Activity coefficients of model aqueous electrolyte solutions: Sensitivity to the short range part of the interionic potential Journal of Chemical Physics. 94: 6782-6784. DOI: 10.1063/1.460255  1
1990 Wei D, Patey GN. Dynamics of molecular liquids: A comparison of different theories with application to wave vector dependent dielectric relaxation and ion solvation Journal of Chemical Physics. 93: 1399-1411. DOI: 10.1063/1.459704  1
1990 Attard P, Wei D, Patey GN, Torrie GM. The interaction between macroparticles in molecular fluids Journal of Chemical Physics. 93: 7360-7368. DOI: 10.1063/1.459410  1
1990 Wei D, Patey GN, Torrie GM. Double-layer structure at an ion-adsorbing surface The Journal of Physical Chemistry. 94: 4260-4268. DOI: 10.1021/J100373A070  1
1990 Attard P, Wei D, Patey GN. Critical comments on the nonlocal dielectric function employed in recent theories of the hydration force Chemical Physics Letters. 172: 69-72. DOI: 10.1016/0009-2614(90)87218-G  1
1989 Wei D, Patey GN. Rotational motion in molecular liquids Journal of Chemical Physics. 91: 7113-7129. DOI: 10.1063/1.457656  1
1988 Wei D, Blum L. Nonprimitive model of electrolytes: Analytical solution of the mean spherical approximation for an arbitrary mixture of sticky ions and dipoles Journal of Chemical Physics. 89: 1091-1100. DOI: 10.1063/1.455216  1
1987 Wei D, Blum L. The mean spherical approximation for an arbitrary mixture of ions in a dipolar solvent: Approximate solution, pair correlation functions, and thermodynamics Journal of Chemical Physics. 87: 2999-3007. DOI: 10.1063/1.453036  1
1987 Wei D, Blum L. Internal energy in the mean spherical approximation as compared to Debye-Hueckel theory The Journal of Physical Chemistry. 91: 4342-4343. DOI: 10.1021/J100300A027  1
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