Luhua Lai - Publications

Chemistry Peking University, Beijing, Beijing Shi, China 

171 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
2020 He C, Wu S, Liu D, Chi C, Zhang W, Ma M, Lai L, Dong S. Glycopeptide Self-Assembly Modulated by Glycan Stereochemistry through Glycan-Aromatic Interactions. Journal of the American Chemical Society. PMID 32946227 DOI: 10.1021/jacs.0c06360  0.64
2020 Liu P, Liu H, Sun Q, Liang H, Li C, Deng X, Liu Y, Lai L. Potent inhibitors of SARS-CoV-2 3C-like protease derived from N-substituted isatin compounds. European Journal of Medicinal Chemistry. 206: 112702. PMID 32798789 DOI: 10.1016/j.ejmech.2020.112702  0.84
2020 Cai C, Wang S, Xu Y, Zhang W, Tang K, Ouyang Q, Lai L, Pei J. Transfer Learning for Drug Discovery. Journal of Medicinal Chemistry. PMID 32672961 DOI: 10.1021/acs.jmedchem.9b02147  0.92
2020 Yun T, Wang J, Yang J, Huang W, Lai L, Tan W, Liu Y. Discovery of Small Molecule Inhibitors Targeting the Sonic Hedgehog. Frontiers in Chemistry. 8: 498. PMID 32612978 DOI: 10.3389/fchem.2020.00498  0.68
2020 Sun X, Lai L. Protein fibrils formed by rationally designed α-helical peptides. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32419459 DOI: 10.1021/acs.langmuir.0c00370  0.52
2020 Liang H, Liu H, Kuang Y, Chen L, Ye M, Lai L. Discovery of targeted covalent natural products against PLK1 by herb-based screening. Journal of Chemical Information and Modeling. PMID 32407091 DOI: 10.1021/acs.jcim.0c00074  0.84
2020 Ju D, Zhang W, Yan J, Zhao H, Li W, Wang J, Liao M, Xu Z, Wang Z, Zhou G, Mei L, Hou N, Ying S, Cai T, Chen S, ... ... Lai L, et al. Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals. Science Translational Medicine. 12. PMID 32376767 DOI: 10.1126/scitranslmed.aba0769  0.56
2020 Liu J, Lai L. Editorial overview: Allosteric assemblies. Current Opinion in Structural Biology. PMID 32362348 DOI: 10.1016/  1
2020 Yuan Y, Pei J, Lai L. LigBuilder V3: A Multi-Target Drug Design Approach. Frontiers in Chemistry. 8: 142. PMID 32181242 DOI: 10.3389/fchem.2020.00142  0.72
2020 Huang Q, Li M, Lai L, Liu Z. Allostery of multidomain proteins with disordered linkers. Current Opinion in Structural Biology. 62: 175-182. PMID 32151887 DOI: 10.1016/  0.6
2020 Xie J, Lai L. Protein topology and allostery. Current Opinion in Structural Biology. 62: 158-165. PMID 32066080 DOI: 10.1016/  0.32
2020 Liu J, Pei J, Lai L. A combined computational and experimental strategy identifies mutations conferring resistance to drugs targeting the BCR-ABL fusion protein. Communications Biology. 3: 18. PMID 31925328 DOI: 10.1038/s42003-019-0743-5  1
2019 Li Y, Xu Y, Jiang M, Li B, Han T, Chi C, Lin F, Shen B, Zhu X, Lai L, Fang Z. Self-Learning Perfect Optical Chirality via a Deep Neural Network. Physical Review Letters. 123: 213902. PMID 31809151 DOI: 10.1103/PhysRevLett.123.213902  0.6
2019 Yang W, Sun X, Zhang C, Lai L. Discovery of novel helix binding sites at protein-protein interfaces. Computational and Structural Biotechnology Journal. 17: 1396-1403. PMID 31768230 DOI: 10.1016/j.csbj.2019.11.001  0.64
2019 Zhang W, Xie J, Lai L. Correlation Between Allosteric and Orthosteric Sites. Advances in Experimental Medicine and Biology. 1163: 89-105. PMID 31707701 DOI: 10.1007/978-981-13-8719-7_5  0.56
2019 Dai Z, Yang S, Xu L, Hu H, Liao K, Wang J, Wang Q, Gao S, Li B, Lai L. Identification of Cancer-associated metabolic vulnerabilities by modeling multi-objective optimality in metabolism. Cell Communication and Signaling : Ccs. 17: 124. PMID 31601242 DOI: 10.1186/s12964-019-0439-y  1
2019 Zhao L, Lai L, Zhang Z. How calcium ion binding induces the conformational transition of the calmodulin N-terminal domain-an atomic level characterization. Physical Chemistry Chemical Physics : Pccp. PMID 31482888 DOI: 10.1039/c9cp03917a  0.44
2019 Yang W, Zhang Q, Zhang C, Guo A, Wang Y, You H, Zhang X, Lai L. Computational Design and Optimization of Novel D-peptide TNFα Inhibitors. Febs Letters. PMID 31102258 DOI: 10.1002/1873-3468.13444  0.68
2019 Guo J, Zhang T, Cao H, Li X, Liang H, Liu M, Zou Y, Zhang Y, Wang Y, Sun X, Hu F, Du Y, Mo X, Liu X, Yang Y, ... ... Lai L, et al. Sequencing of the MHC region defines as the major genetic risk for seropositive rheumatoid arthritis in Han Chinese population. Annals of the Rheumatic Diseases. PMID 30936065 DOI: 10.1136/annrheumdis-2018-214725  0.84
2019 Wang Z, Liang H, Cao H, Zhang B, Li J, Wang W, Qin S, Wang Y, Xuan L, Lai L, Shui W. Efficient ligand discovery from natural herbs by integrating virtual screening, affinity mass spectrometry and targeted metabolomics. The Analyst. PMID 30788466 DOI: 10.1039/c8an02482k  0.84
2019 Zhou H, Zhong S, Song Z, Zuo L, Qi Z, Qu LJ, Lai L. Mechanism of DNA-induced phase separation for transcriptional repressor VRN1. Angewandte Chemie (International Ed. in English). PMID 30762296 DOI: 10.1002/anie.201810373  0.52
2019 Xu Y, Lin K, Wang S, Wang L, Cai C, Song C, Lai L, Pei J. Deep learning for molecular generation. Future Medicinal Chemistry. PMID 30698019 DOI: 10.4155/fmc-2018-0358  0.92
2019 Gao L, Song Q, Liang H, Zhu Y, Wei T, Dong N, Xiao J, Shao F, Lai L, Chen X. Legionella effector SetA as a general O-glucosyltransferase for eukaryotic proteins. Nature Chemical Biology. PMID 30617292 DOI: 10.1038/s41589-018-0189-y  0.84
2018 Reid MA, Allen AE, Liu S, Liberti MV, Liu P, Liu X, Dai Z, Gao X, Wang Q, Liu Y, Lai L, Locasale JW. Serine synthesis through PHGDH coordinates nucleotide levels by maintaining central carbon metabolism. Nature Communications. 9: 5442. PMID 30575741 DOI: 10.1038/s41467-018-07868-6  1
2018 Hu Q, Feng M, Lai L, Pei J. Prediction of Drug-Likeness Using Deep Autoencoder Neural Networks. Frontiers in Genetics. 9: 585. PMID 30538725 DOI: 10.3389/fgene.2018.00585  0.72
2018 Li C, Deng X, Xie X, Liu Y, Friedmann Angeli JP, Lai L. Activation of Glutathione Peroxidase 4 as a Novel Anti-inflammatory Strategy. Frontiers in Pharmacology. 9: 1120. PMID 30337875 DOI: 10.3389/fphar.2018.01120  0.68
2018 Chen X, Xiao-Lin S, Yang W, Yang B, Zhao X, Chen S, He L, Chen H, Yang C, Xiao L, Chang Z, Guo J, He J, Zhang F, Zheng F, ... ... Lai L, et al. An autoimmune disease variant of IgG1 modulates B cell activation and differentiation. Science (New York, N.Y.). PMID 30287618 DOI: 10.1126/science.aap9310  0.6
2018 Ruan H, Sun Q, Zhang W, Liu Y, Lai L. Targeting intrinsically disordered proteins at the edge of chaos. Drug Discovery Today. PMID 30278223 DOI: 10.1016/j.drudis.2018.09.017  0.84
2018 Liu H, Liang H, Meng H, Deng X, Zhang X, Lai L. A novel allosteric inhibitor that prevents IKKβ activation. Medchemcomm. 9: 239-243. PMID 30108917 DOI: 10.1039/c7md00599g  0.84
2018 Gao S, Lai L. Synthetic lethality in drug development: the dawn is coming. Future Medicinal Chemistry. PMID 30043635 DOI: 10.4155/fmc-2018-0227  0.52
2018 Yu M, Ma X, Cao H, Chong B, Lai L, Liu Z. Singular value decomposition for the correlation of atomic fluctuations with arbitrary angle. Proteins. PMID 30019778 DOI: 10.1002/prot.25586  0.6
2018 Li M, Cao H, Lai L, Liu Z. Disordered linkers in mutli-domain allosteric proteins: entropic effect to favor the open state or enhanced local concentration to favor the closed state? Protein Science : a Publication of the Protein Society. PMID 30019371 DOI: 10.1002/pro.3475  0.6
2018 Feng F, Lai L, Pei J. Computational Chemical Synthesis Analysis and Pathway Design. Frontiers in Chemistry. 6: 199. PMID 29915783 DOI: 10.3389/fchem.2018.00199  0.72
2018 Meng H, Dai Z, Zhang W, Liu Y, Lai L. Molecular mechanism of 15-lipoxygenase allosteric activation and inhibition. Physical Chemistry Chemical Physics : Pccp. PMID 29780994 DOI: 10.1039/c7cp08586a  1
2018 Li X, Xu Y, Lai L, Pei J. Prediction of human cytochrome P450 inhibition using a multi-task deep autoencoder neural network. Molecular Pharmaceutics. PMID 29775322 DOI: 10.1021/acs.molpharmaceut.8b00110  0.72
2018 Xu Y, Wang S, Hu Q, Gao S, Ma X, Zhang W, Shen Y, Chen F, Lai L, Pei J. CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction. Nucleic Acids Research. PMID 29750256 DOI: 10.1093/nar/gky380  0.92
2018 Yuan P, Zheng L, Liang H, Li Y, Zhao H, Li R, Lai L, Zhang Q, Wang W. A novel mutation in the TUBB8 gene is associated with complete cleavage failure in fertilized eggs. Journal of Assisted Reproduction and Genetics. PMID 29704226 DOI: 10.1007/s10815-018-1188-3  0.84
2018 Li C, Deng X, Zhang W, Xie X, Conrad M, Liu Y, Angeli JPF, Lai L. Novel Allosteric Activators for Ferroptosis Regulator Glutathione Peroxidase 4. Journal of Medicinal Chemistry. PMID 29688708 DOI: 10.1021/acs.jmedchem.8b00315  0.68
2018 Deng X, Zhang X, Tang B, Liu H, Shen Q, Liu Y, Lai L. Design, Synthesis, and Evaluation of Dihydrobenzo[]indole-6-sulfonamide as TNF-α Inhibitors. Frontiers in Chemistry. 6: 98. PMID 29670876 DOI: 10.3389/fchem.2018.00098  0.68
2017 Ge Z, Bergonci T, Zhao Y, Zou Y, Du S, Liu MC, Luo X, Ruan H, García-Valencia LE, Zhong S, Hou S, Huang Q, Lai L, Moura DS, Gu H, et al. Arabidopsis pollen tube integrity and sperm release are regulated by RALF-mediated signaling. Science (New York, N.Y.). PMID 29242234 DOI: 10.1126/science.aao3642  0.52
2017 Xu Y, Pei J, Lai L. Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction. Journal of Chemical Information and Modeling. PMID 29019671 DOI: 10.1021/acs.jcim.7b00244  0.72
2017 Liu Y, Liu D, Yang W, Wu XL, Lai L, Zhang WB. Tuning SpyTag-SpyCatcher mutant pairs toward orthogonal reactivity encryption. Chemical Science. 8: 6577-6582. PMID 28989685 DOI: 10.1039/c7sc02686b  0.68
2017 Guan Z, Cai T, Liu Z, Dou Y, Hu X, Zhang P, Sun X, Li H, Kuang Y, Zhai Q, Ruan H, Li X, Li Z, Zhu Q, Mai J, ... ... Lai L, et al. Origin of the Reflectin Gene and Hierarchical Assembly of Its Protein. Current Biology : Cb. PMID 28889973 DOI: 10.1016/j.cub.2017.07.061  0.68
2017 Zhang X, Yin N, Guo A, Zhang Q, Zhang Y, Xu Y, Liu H, Tang B, Lai L. NF-κB signaling and cell-fate decision induced by a fast-dissociating tumor necrosis factor mutant. Biochemical and Biophysical Research Communications. PMID 28554843 DOI: 10.1016/j.bbrc.2017.05.149  0.84
2017 Sun T, Zhou B, Lai L, Pei J. Sequence-based prediction of protein protein interaction using a deep-learning algorithm. Bmc Bioinformatics. 18: 277. PMID 28545462 DOI: 10.1186/s12859-017-1700-2  0.72
2017 Zhang W, Pei J, Lai L. Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues. Journal of Chemical Information and Modeling. PMID 28510428 DOI: 10.1021/acs.jcim.7b00163  0.72
2017 Wang X, Shen Y, Wang S, Li S, Zhang W, Liu X, Lai L, Pei J, Li H. PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database. Nucleic Acids Research. PMID 28472422 DOI: 10.1093/nar/gkx374  0.92
2017 Zhang W, Pei J, Lai L. Computational Multi-target Drug Design. Journal of Chemical Information and Modeling. PMID 28166637 DOI: 10.1021/acs.jcim.6b00491  0.72
2016 Wang Q, Liberti MV, Liu P, Deng X, Liu Y, Locasale JW, Lai L. Rational Design of Selective Allosteric Inhibitors of PHGDH and Serine Synthesis with Anti-tumor Activity. Cell Chemical Biology. PMID 28042046 DOI: 10.1016/j.chembiol.2016.11.013  0.68
2016 Yang W, Lai L. Computational design of ligand-binding proteins. Current Opinion in Structural Biology. 45: 67-73. PMID 27951448 DOI: 10.1016/  0.52
2016 Chen F, Zhuo X, Qin T, Guo X, Zhang C, Lai L. Designed inhibitor for nuclear localization signal of polo-like kinase 1 induces mitotic arrest. Chemical Biology & Drug Design. PMID 27882722 DOI: 10.1111/cbdd.12896  0.64
2016 Liang H, Ruan H, Ouyang Q, Lai L. Herb-target interaction network analysis helps to disclose molecular mechanism of traditional Chinese medicine. Scientific Reports. 6: 36767. PMID 27833111 DOI: 10.1038/srep36767  0.84
2016 Dai Z, Shestov AA, Lai L, Locasale JW. A Flux Balance of Glucose Metabolism Clarifies the Requirements of the Warburg Effect. Biophysical Journal. 111: 1088-1100. PMID 27602736 DOI: 10.1016/j.bpj.2016.07.028  1
2016 Yun T, Qin T, Liu Y, Lai L. Identification of acylthiourea derivatives as potent Plk1 PBD inhibitors. European Journal of Medicinal Chemistry. 124: 229-236. PMID 27592392 DOI: 10.1016/j.ejmech.2016.08.043  1
2016 Ma X, Meng H, Lai L. Motions of allosteric and orthosteric ligand binding sites in proteins are highly correlated. Journal of Chemical Information and Modeling. PMID 27580047 DOI: 10.1021/acs.jcim.6b00039  1
2016 Zhu C, Zhang C, Zhang T, Zhang X, Shen Q, Tang B, Liang H, Lai L. Rational Design of TNFα Binding Proteins Based on the De Novo Designed Protein DS119. Protein Science : a Publication of the Protein Society. PMID 27571536 DOI: 10.1002/pro.3029  0.84
2016 Qin T, Chen F, Zhuo X, Guo X, Yun T, Liu Y, Zhang C, Lai L. Discovery of novel polo-like kinase 1 polo-box domain inhibitors to induce mitotic arrest in tumor cells. Journal of Medicinal Chemistry. PMID 27425654 DOI: 10.1021/acs.jmedchem.6b00261  1
2016 Li T, Yin N, Liu H, Pei J, Lai L. Novel Inhibitors of Toxin HipA Reduce Multidrug Tolerant Persisters. Acs Medicinal Chemistry Letters. 7: 449-53. PMID 27190591 DOI: 10.1021/acsmedchemlett.5b00420  1
2016 Yun T, Qin T, Liu Y, Lai L. Discovery of Non-ATP-Competitive Inhibitors of Polo-like Kinase 1. Chemmedchem. 11: 713-7. PMID 27061239 DOI: 10.1002/cmdc.201600051  1
2016 Yuan P, Sun Q, Liang H, Wang W, Li L, Wang Y, Deng H, Lai L, Chen X, Zhou X. Germline mutations in the VHL gene associated with three different renal lesions in a Chinese von Hippel-Lindau disease family. Cancer Biology & Therapy. 0. PMID 27057652 DOI: 10.1080/15384047.2016.1167293  0.52
2016 Chen Q, Yi Y, Xia N, Li C, Luo Z, Huang G, Chen Y, Li S, Lai L, Wang M, Tan J, Zhang J, Shen H, Li B, Su F, et al. Prevalence of diabetes and determinants: evidence from a minority region in People's Republic of China. Therapeutics and Clinical Risk Management. 12: 427-33. PMID 27042084 DOI: 10.2147/TCRM.S90220  0.6
2016 Yu C, Niu X, Jin F, Liu Z, Jin C, Lai L. Structure-based Inhibitor Design for the Intrinsically Disordered Protein c-Myc. Scientific Reports. 6: 22298. PMID 26931396 DOI: 10.1038/srep22298  1
2016 Li C, Teng X, Qi Y, Tang B, Shi H, Ma X, Lai L. Conformational Flexibility of a Short Loop near the Active Site of the SARS-3CLpro is Essential to Maintain Catalytic Activity. Scientific Reports. 6: 20918. PMID 26879383 DOI: 10.1038/srep20918  1
2015 Xu Y, Dai Z, Chen F, Gao S, Pei J, Lai L. Deep Learning for Drug-Induced Liver Injury. Journal of Chemical Information and Modeling. PMID 26437739 DOI: 10.1021/acs.jcim.5b00238  1
2015 Yang W, Luo C, Lai L, Ouyang Q. A novel microfluidic platform for studying mammalian cell chemotaxis in different oxygen environments under zero-flow conditions. Biomicrofluidics. 9: 044121. PMID 26339320 DOI: 10.1063/1.4929406  0.52
2015 Meng H, McClendon CL, Dai Z, Li K, Zhang X, He S, Shang E, Liu Y, Lai L. Discovery of Novel 15-Lipoxygenase Activators To Shift the Human Arachidonic Acid Metabolic Network toward Inflammation Resolution. Journal of Medicinal Chemistry. PMID 26290290 DOI: 10.1021/acs.jmedchem.5b01011  1
2015 Yang X, Sun Q, Yuan P, Liang H, Wu X, Lai L, Zhang Y. Novel mutations and polymorphisms in the CFTR gene associated with three subtypes of congenital absence of vas deferens. Fertility and Sterility. PMID 26277102 DOI: 10.1016/j.fertnstert.2015.07.1143  0.84
2015 Meng H, Liu Y, Lai L. Diverse ways of perturbing the human arachidonic acid metabolic network to control inflammation. Accounts of Chemical Research. 48: 2242-50. PMID 26237215 DOI: 10.1021/acs.accounts.5b00226  0.68
2015 Yu D, Ma X, Tu Y, Lai L. Both piston-like and rotational motions are present in bacterial chemoreceptor signaling. Scientific Reports. 5: 8640. PMID 25728261 DOI: 10.1038/srep08640  0.52
2015 Wu Y, Zhuo X, Dai Z, Guo X, Wang Y, Zhang C, Lai L. Modeling the mitotic regulatory network identifies highly efficient anti-cancer drug combinations. Molecular Biosystems. 11: 497-505. PMID 25418836 DOI: 10.1039/c4mb00610k  1
2015 Bi S, Lai L. Bacterial chemoreceptors and chemoeffectors. Cellular and Molecular Life Sciences : Cmls. 72: 691-708. PMID 25374297 DOI: 10.1007/s00018-014-1770-5  1
2015 Ma X, Qi Y, Lai L. Allosteric sites can be identified based on the residue-residue interaction energy difference. Proteins. 83: 1375-84. PMID 25185787 DOI: 10.1002/prot.24681  0.52
2014 Shen Q, Chen J, Wang Q, Deng X, Liu Y, Lai L. Discovery of highly potent TNFα inhibitors using virtual screen. European Journal of Medicinal Chemistry. 85: 119-26. PMID 25078315 DOI: 10.1016/j.ejmech.2014.07.091  0.68
2014 Pei J, Yin N, Ma X, Lai L. Systems biology brings new dimensions for structure-based drug design. Journal of the American Chemical Society. 136: 11556-65. PMID 25061983 DOI: 10.1021/ja504810z  1
2014 Wang X, Chen H, Yang F, Gong J, Li S, Pei J, Liu X, Jiang H, Lai L, Li H. iDrug: a web-accessible and interactive drug discovery and design platform. Journal of Cheminformatics. 6: 28. PMID 24955134 DOI: 10.1186/1758-2946-6-28  0.72
2014 Zhang C, Tang B, Wang Q, Lai L. Discovery of binding proteins for a protein target using protein-protein docking-based virtual screening. Proteins. 82: 2472-82. PMID 24854898 DOI: 10.1002/prot.24611  0.68
2014 Shang E, Wu Y, Liu P, Liu Y, Zhu W, Deng X, He C, He S, Li C, Lai L. Benzo[d]isothiazole 1,1-dioxide derivatives as dual functional inhibitors of 5-lipoxygenase and microsomal prostaglandin E(2) synthase-1. Bioorganic & Medicinal Chemistry Letters. 24: 2764-7. PMID 24794107 DOI: 10.1016/j.bmcl.2014.04.006  0.68
2014 Wang Q, Qi Y, Yin N, Lai L. Discovery of novel allosteric effectors based on the predicted allosteric sites for Escherichia coli D-3-phosphoglycerate dehydrogenase. Plos One. 9: e94829. PMID 24733054 DOI: 10.1371/journal.pone.0094829  1
2014 Dai Z, Lai L. Differential simulated annealing: a robust and efficient global optimization algorithm for parameter estimation of biological networks. Molecular Biosystems. 10: 1385-92. PMID 24714701 DOI: 10.1039/c4mb00100a  1
2014 Yin N, Ma W, Pei J, Ouyang Q, Tang C, Lai L. Synergistic and antagonistic drug combinations depend on network topology. Plos One. 9: e93960. PMID 24713621 DOI: 10.1371/journal.pone.0093960  1
2014 Shang E, Liu Y, Wu Y, Zhu W, He C, Lai L. Development of 3,5-dinitrobenzoate-based 5-lipoxygenase inhibitors. Bioorganic & Medicinal Chemistry. 22: 2396-402. PMID 24685113 DOI: 10.1016/j.bmc.2014.03.008  0.68
2014 Qiu S, Chen F, Liu Y, Lai L. Discovery of novel secretory phospholipase A2 inhibitors using virtual screen. Chemical Biology & Drug Design. 84: 216-22. PMID 24612767 DOI: 10.1111/cbdd.12307  0.68
2014 Shang E, Yuan Y, Chen X, Liu Y, Pei J, Lai L. De novo design of multitarget ligands with an iterative fragment-growing strategy. Journal of Chemical Information and Modeling. 54: 1235-41. PMID 24611712 DOI: 10.1021/ci500021v  0.72
2014 Zhou L, Bosscher M, Zhang C, Ozçubukçu S, Zhang L, Zhang W, Li CJ, Liu J, Jensen MP, Lai L, He C. A protein engineered to bind uranyl selectively and with femtomolar affinity. Nature Chemistry. 6: 236-41. PMID 24557139 DOI: 10.1038/nchem.1856  1
2014 Xi D, Wei P, Zhang C, Lai L. The minimal α-crystallin domain of Mj Hsp16.5 is functional at non-heat-shock conditions. Proteins. 82: 1156-67. PMID 24243469 DOI: 10.1002/prot.24480  1
2014 Chen J, Ma X, Yuan Y, Pei J, Lai L. Protein-protein interface analysis and hot spots identification for chemical ligand design. Current Pharmaceutical Design. 20: 1192-200. PMID 23713772 DOI: 10.2174/13816128113199990065  0.72
2013 Qiu S, Lai L. Antibacterial properties of recombinant human non-pancreatic secretory phospholipase A(2). Biochemical and Biophysical Research Communications. 441: 453-6. PMID 24369901 DOI: 10.1016/j.bbrc.2013.10.092  1
2013 Zhu C, Dai Z, Liang H, Zhang T, Gai F, Lai L. Slow and bimolecular folding of a de novo designed monomeric protein DS119. Biophysical Journal. 105: 2141-8. PMID 24209859 DOI: 10.1016/j.bpj.2013.09.014  1
2013 Jin F, Yu C, Lai L, Liu Z. Ligand clouds around protein clouds: a scenario of ligand binding with intrinsically disordered proteins. Plos Computational Biology. 9: e1003249. PMID 24098099 DOI: 10.1371/journal.pcbi.1003249  0.6
2013 Bi S, Yu D, Si G, Luo C, Li T, Ouyang Q, Jakovljevic V, Sourjik V, Tu Y, Lai L. Discovery of novel chemoeffectors and rational design of Escherichia coli chemoreceptor specificity. Proceedings of the National Academy of Sciences of the United States of America. 110: 16814-9. PMID 24082101 DOI: 10.1073/pnas.1306811110  0.52
2013 Zhang C, Shen Q, Tang B, Lai L. Computational design of helical peptides targeting TNFα. Angewandte Chemie (International Ed. in English). 52: 11059-62. PMID 24038781 DOI: 10.1002/anie.201305963  0.68
2013 Gu S, Yin N, Pei J, Lai L. Understanding molecular mechanisms of traditional Chinese medicine for the treatment of influenza viruses infection by computational approaches. Molecular Biosystems. 9: 2696-700. PMID 23986228 DOI: 10.1039/c3mb70268e  1
2013 Qiu S, Lai L. Tailoring the pH dependence of human non-pancreatic secretory phospholipase A2 by engineering surface charges. Applied Biochemistry and Biotechnology. 171: 1454-64. PMID 23955349 DOI: 10.1007/s12010-013-0437-2  1
2013 Gu S, Yin N, Pei J, Lai L. Understanding traditional Chinese medicine anti-inflammatory herbal formulae by simulating their regulatory functions in the human arachidonic acid metabolic network. Molecular Biosystems. 9: 1931-8. PMID 23612801 DOI: 10.1039/c3mb25605g  1
2013 He S, Li C, Liu Y, Lai L. Discovery of highly potent microsomal prostaglandin e2 synthase 1 inhibitors using the active conformation structural model and virtual screen. Journal of Medicinal Chemistry. 56: 3296-309. PMID 23527738 DOI: 10.1021/jm301900x  0.68
2013 Yin N, Pei J, Lai L. A comprehensive analysis of the influence of drug binding kinetics on drug action at molecular and systems levels. Molecular Biosystems. 9: 1381-9. PMID 23478789 DOI: 10.1039/c3mb25471b  1
2013 Meng H, Liu Y, Zhai Y, Lai L. Optimization of 5-hydroxytryptamines as dual function inhibitors targeting phospholipase A2 and leukotriene A4 hydrolase. European Journal of Medicinal Chemistry. 59: 160-7. PMID 23220644 DOI: 10.1016/j.ejmech.2012.10.057  0.68
2013 Yuan Y, Pei J, Lai L. Binding site detection and druggability prediction of protein targets for structure-based drug design. Current Pharmaceutical Design. 19: 2326-33. PMID 23082974  0.72
2013 Bai Y, Xue H, Wang K, Cai L, Qiu J, Bi S, Lai L, Cheng M, Liu S, Liu K. Covalent fusion inhibitors targeting HIV-1 gp41 deep pocket. Amino Acids. 44: 701-13. PMID 22961335 DOI: 10.1007/s00726-012-1394-8  0.44
2013 Hao B, Zhang C, Li Y, Li H, Wei L, Kanehisa M, Lai L, Chen R, Rajewsky N, Zhang MQ, Han J, Jiang R, Zhang X. Advanced topics in bioinformatics and computational biology Basics of Bioinformatics: Lecture Notes of the Graduate Summer School On Bioinformatics of China. 369-395. DOI: 10.1007/978-3-642-38951-1_12  1
2012 Qi Y, Wang Q, Tang B, Lai L. Identifying Allosteric Binding Sites in Proteins with a Two-State Go̅ Model for Novel Allosteric Effector Discovery. Journal of Chemical Theory and Computation. 8: 2962-71. PMID 26592133 DOI: 10.1021/ct300395h  0.68
2012 Ouyang Q, Lai L, Tang C. Designing the scientific cradle for quantitative biologists. Acs Synthetic Biology. 1: 254-5. PMID 23651247 DOI: 10.1021/sb3000386  1
2012 He C, Wu Y, Lai Y, Cai Z, Liu Y, Lai L. Dynamic eicosanoid responses upon different inhibitor and combination treatments on the arachidonic acid metabolic network. Molecular Biosystems. 8: 1585-94. PMID 22446875 DOI: 10.1039/c2mb05503a  0.68
2012 Li H, Wu J, Ying G, Chen L, Lai L, Liu Z, Zhang N, Guo H. J-4: a novel and typical preclinical anticancer drug targeting protein kinase C ζ. Anti-Cancer Drugs. 23: 691-7. PMID 22430047 DOI: 10.1097/CAD.0b013e3283514cc1  0.6
2012 Qi Y, Liang H, Han X, Lai L. Sequence preference of α-helix N-terminal tetrapeptide. Protein and Peptide Letters. 19: 345-52. PMID 22409501  0.84
2012 Wu Y, He C, Gao Y, He S, Liu Y, Lai L. Dynamic modeling of human 5-lipoxygenase-inhibitor interactions helps to discover novel inhibitors. Journal of Medicinal Chemistry. 55: 2597-605. PMID 22380511 DOI: 10.1021/jm201497k  1
2012 Zhang C, Lai L. AutoMatch: target-binding protein design and enzyme design by automatic pinpointing potential active sites in available protein scaffolds. Proteins. 80: 1078-94. PMID 22228475 DOI: 10.1002/prot.24009  0.64
2012 Qian M, Huang Q, Wu G, Lai L, Tang Y, Pei J, Kusunoki M. Crystal structure analysis of a recombinant predicted acetamidase/formamidase from the thermophile Thermoanaerobacter tengcongensis. The Protein Journal. 31: 166-74. PMID 22207484 DOI: 10.1007/s10930-011-9387-0  0.72
2011 Zhu C, Zhang C, Liang H, Lai L. Engineering a zinc binding site into the de novo designed protein DS119 with a βαβ structure. Protein & Cell. 2: 1006-13. PMID 22231358 DOI: 10.1007/s13238-011-1121-3  0.84
2011 Xi D, Dong X, Deng W, Lai L. Dynamic behavior of small heat shock protein inhibition on amyloid fibrillization of a small peptide (SSTSAA) from RNase A. Biochemical and Biophysical Research Communications. 416: 130-4. PMID 22100649 DOI: 10.1016/j.bbrc.2011.11.010  1
2011 He S, Lai L. Molecular docking and competitive binding study discovered different binding modes of microsomal prostaglandin E synthase-1 inhibitors. Journal of Chemical Information and Modeling. 51: 3254-61. PMID 22077876 DOI: 10.1021/ci200427k  0.52
2011 Zhang C, Lai L. Towards structure-based protein drug design. Biochemical Society Transactions. 39: 1382-6, suppl 1 p fo. PMID 21936819 DOI: 10.1042/BST0391382  0.64
2011 He S, Wu Y, Yu D, Lai L. Microsomal prostaglandin E synthase-1 exhibits one-third-of-the-sites reactivity. The Biochemical Journal. 440: 13-21. PMID 21797823 DOI: 10.1042/BJ20110977  0.64
2011 Zhang C, Lai L. SDOCK: a global protein-protein docking program using stepwise force-field potentials. Journal of Computational Chemistry. 32: 2598-612. PMID 21618559 DOI: 10.1002/jcc.21839  0.64
2011 Wu Y, Chen Z, Liu Y, Yu L, Zhou L, Yang S, Lai L. Quinoline-4-methyl esters as human nonpancreatic secretory phospholipase A₂ inhibitors. Bioorganic & Medicinal Chemistry. 19: 3361-6. PMID 21555224 DOI: 10.1016/j.bmc.2011.04.039  0.68
2011 Chen Z, Wu Y, Liu Y, Yang S, Chen Y, Lai L. Discovery of dual target inhibitors against cyclooxygenases and leukotriene A4 hydrolyase. Journal of Medicinal Chemistry. 54: 3650-60. PMID 21542630 DOI: 10.1021/jm200063s  0.68
2011 Yuan Y, Pei J, Lai L. LigBuilder 2: a practical de novo drug design approach. Journal of Chemical Information and Modeling. 51: 1083-91. PMID 21513346 DOI: 10.1021/ci100350u  0.72
2011 Yang Y, Xu Y, Xia T, Chen F, Zhang C, Liang W, Lai L, Fang X. A single-molecule study of the inhibition effect of Naringenin on transforming growth factor-β ligand-receptor binding. Chemical Communications (Cambridge, England). 47: 5440-2. PMID 21475751 DOI: 10.1039/c1cc10778j  0.64
2011 Bai H, Yang K, Yu D, Zhang C, Chen F, Lai L. Predicting kinetic constants of protein-protein interactions based on structural properties. Proteins. 79: 720-34. PMID 21287608 DOI: 10.1002/prot.22904  0.64
2011 Liu Z, Li B, Li X, Zhang L, Lai L. Identification of small-molecule inhibitors against human leukocyte antigen-death receptor 4 (HLA-DR4) through a comprehensive strategy. Journal of Chemical Information and Modeling. 51: 326-34. PMID 21284404 DOI: 10.1021/ci100444c  0.6
2011 Wang L, Lai L, Ouyang Q, Tang C. Flux balance analysis of ammonia assimilation network in E. coli predicts preferred regulation point. Plos One. 6: e16362. PMID 21283535 DOI: 10.1371/journal.pone.0016362  1
2010 Wei D, Zheng H, Su N, Deng M, Lai L. Binding energy landscape analysis helps to discriminate true hits from high-scoring decoys in virtual screening. Journal of Chemical Information and Modeling. 50: 1855-64. PMID 20968314 DOI: 10.1021/ci900463u  0.4
2010 Li C, Qi Y, Teng X, Yang Z, Wei P, Zhang C, Tan L, Zhou L, Liu Y, Lai L. Maturation mechanism of severe acute respiratory syndrome (SARS) coronavirus 3C-like proteinase. The Journal of Biological Chemistry. 285: 28134-40. PMID 20489209 DOI: 10.1074/jbc.M109.095851  0.68
2010 Jiang X, Zhou L, Wu Y, Wei D, Sun C, Jia J, Liu Y, Lai L. Modulating the substrate specificity of LTA4H aminopeptidase by using chemical compounds and small-molecule-guided mutagenesis. Chembiochem : a European Journal of Chemical Biology. 11: 1120-8. PMID 20432426 DOI: 10.1002/cbic.200900788  0.68
2010 Qi Y, Huang Y, Liang H, Liu Z, Lai L. Folding simulations of a de novo designed protein with a betaalphabeta fold. Biophysical Journal. 98: 321-9. PMID 20338854 DOI: 10.1016/j.bpj.2009.10.018  0.84
2009 Hu J, Cui G, Li C, Liu C, Shang E, Lai L, Jin C, Wang J, Xia B. Structure and novel functional mechanism of Drosophila SNF in sex-lethal splicing. Plos One. 4: e6890. PMID 19727396 DOI: 10.1371/journal.pone.0006890  0.64
2009 Ni S, Yuan Y, Huang J, Mao X, Lv M, Zhu J, Shen X, Pei J, Lai L, Jiang H, Li J. Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach. Journal of Medicinal Chemistry. 52: 5295-8. PMID 19691347 DOI: 10.1021/jm9008295  0.72
2009 Liang H, Chen H, Fan K, Wei P, Guo X, Jin C, Zeng C, Tang C, Lai L. De novo design of a beta alpha beta motif. Angewandte Chemie (International Ed. in English). 48: 3301-3. PMID 19347908 DOI: 10.1002/anie.200805476  1
2009 Zhu X, Lai L. A novel method for enzyme design. Journal of Computational Chemistry. 30: 256-67. PMID 18615422 DOI: 10.1002/jcc.21050  0.36
2008 Wei D, Jiang X, Zhou L, Chen J, Chen Z, He C, Yang K, Liu Y, Pei J, Lai L. Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching. Journal of Medicinal Chemistry. 51: 7882-8. PMID 19090779 DOI: 10.1021/jm8010096  0.72
2008 Yang K, Bai H, Ouyang Q, Lai L, Tang C. Finding multiple target optimal intervention in disease-related molecular network. Molecular Systems Biology. 4: 228. PMID 18985027 DOI: 10.1038/msb.2008.60  1
2008 Jiang X, Zhou L, Wei D, Meng H, Liu Y, Lai L. Activation and inhibition of leukotriene A4 hydrolase aminopeptidase activity by diphenyl ether and derivatives. Bioorganic & Medicinal Chemistry Letters. 18: 6549-52. PMID 18952425 DOI: 10.1016/j.bmcl.2008.10.044  0.68
2008 Zhou L, Fang C, Wei P, Liu S, Liu Y, Lai L. Chemically induced dimerization of human nonpancreatic secretory phospholipase A2 by bis-indole derivatives. Journal of Medicinal Chemistry. 51: 3360-6. PMID 18522384 DOI: 10.1021/jm7010707  0.68
2008 Quan L, Wei D, Jiang X, Liu Y, Li Z, Li N, Li K, Liu F, Lai L. Resurveying the Tris buffer solution: the specific interaction between tris(hydroxymethyl)aminomethane and lysozyme. Analytical Biochemistry. 378: 144-50. PMID 18448066 DOI: 10.1016/j.ab.2008.04.006  0.68
2008 Deng W, Cao A, Lai L. Distinguishing the cross-beta spine arrangements in amyloid fibrils using FRET analysis. Protein Science : a Publication of the Protein Society. 17: 1102-5. PMID 18424512 DOI: 10.1110/ps.083475108  0.52
2008 Cao A, Wang Z, Wei P, Xu F, Cao J, Lai L. Preheating induced homogeneity of the small heat shock protein from Methanococcus jannaschii. Biochimica Et Biophysica Acta. 1784: 489-95. PMID 18211832 DOI: 10.1016/j.bbapap.2007.12.008  0.52
2008 Bai H, Ma W, Liu S, Lai L. Dynamic property is a key determinant for protein-protein interactions. Proteins. 70: 1323-31. PMID 17876833 DOI: 10.1002/prot.21625  0.44
2007 Cheng T, Zhao Y, Li X, Lin F, Xu Y, Zhang X, Li Y, Wang R, Lai L. Computation of octanol-water partition coefficients by guiding an additive model with knowledge. Journal of Chemical Information and Modeling. 47: 2140-8. PMID 17985865 DOI: 10.1021/ci700257y  1
2007 Li Q, Lai L. Prediction of potential drug targets based on simple sequence properties. Bmc Bioinformatics. 8: 353. PMID 17883836 DOI: 10.1186/1471-2105-8-353  0.48
2007 Deng W, Cao A, Lai L. Detecting the inter-peptide arrangement and maturation process of transthyretin (105-115) amyloid fibril using a FRET pair with short Förster distance. Biochemical and Biophysical Research Communications. 362: 689-94. PMID 17761149 DOI: 10.1016/j.bbrc.2007.08.059  0.52
2007 Li Q, Bender A, Pei J, Lai L. A large descriptor set and a probabilistic kernel-based classifier significantly improve druglikeness classification. Journal of Chemical Information and Modeling. 47: 1776-86. PMID 17718552 DOI: 10.1021/ci700107y  0.72
2007 Yang K, Ma W, Liang H, Ouyang Q, Tang C, Lai L. Dynamic simulations on the arachidonic acid metabolic network. Plos Computational Biology. 3: e55. PMID 17381237 DOI: 10.1371/journal.pcbi.0030055  1
2007 Liu S, Liu S, Zhu X, Liang H, Cao A, Chang Z, Lai L. Nonnatural protein-protein interaction-pair design by key residues grafting. Proceedings of the National Academy of Sciences of the United States of America. 104: 5330-5. PMID 17372228 DOI: 10.1073/pnas.0606198104  0.84
2006 Ma W, Lai L, Ouyang Q, Tang C. Robustness and modular design of the Drosophila segment polarity network. Molecular Systems Biology. 2: 70. PMID 17170765 DOI: 10.1038/msb4100111  1
2006 Kang X, Hu Y, Li Y, Guo X, Jiang X, Lai L, Xia B, Jin C. Structural, biochemical, and dynamic characterizations of the hRPB8 subunit of human RNA polymerases. The Journal of Biological Chemistry. 281: 18216-26. PMID 16632472 DOI: 10.1074/jbc.M513241200  0.64
2006 Pei J, Wang Q, Liu Z, Li Q, Yang K, Lai L. PSI-DOCK: towards highly efficient and accurate flexible ligand docking. Proteins. 62: 934-46. PMID 16395666 DOI: 10.1002/prot.20790  0.72
2006 Wei P, Fan K, Chen H, Ma L, Huang C, Tan L, Xi D, Li C, Liu Y, Cao A, Lai L. The N-terminal octapeptide acts as a dimerization inhibitor of SARS coronavirus 3C-like proteinase. Biochemical and Biophysical Research Communications. 339: 865-72. PMID 16329994 DOI: 10.1016/j.bbrc.2005.11.102  0.68
2005 Liu S, Wu G, Huang Q, Lai L, Tang Y, Unno H, Kusunoki M. Expression, purification, crystallization and preliminary crystallographic study of a potential metal-dependent hydrolase with cyclase activity from Thermoanaerobacter tengcongensis. Acta Crystallographica. Section F, Structural Biology and Crystallization Communications. 61: 90-2. PMID 16508100 DOI: 10.1107/S1744309104029392  0.48
2005 Pei J, Chen H, Liu Z, Han X, Wang Q, Shen B, Zhou J, Lai L. Improving the quality of 3D-QSAR by using flexible-ligand receptor models. Journal of Chemical Information and Modeling. 45: 1920-33. PMID 16309299 DOI: 10.1021/ci050203c  0.72
2005 Ma W, Tang C, Lai L. Specificity of trypsin and chymotrypsin: Loop-motion-controlled dynamic correlation as a determinant Biophysical Journal. 89: 1183-1193. PMID 15923233 DOI: 10.1529/biophysj.104.057158  1
2005 Fan K, Ma L, Han X, Liang H, Wei P, Liu Y, Lai L. The substrate specificity of SARS coronavirus 3C-like proteinase. Biochemical and Biophysical Research Communications. 329: 934-40. PMID 15752746 DOI: 10.1016/j.bbrc.2005.02.061  0.84
2005 Liu Z, Huang C, Fan K, Wei P, Chen H, Liu S, Pei J, Shi L, Li B, Yang K, Liu Y, Lai L. Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase. Journal of Chemical Information and Modeling. 45: 10-17. PMID 15667124 DOI: 10.1021/ci049809b  0.72
2004 Yuan K, Yi L, Chen J, Qu X, Qing T, Rao X, Jiang P, Hu J, Xiong Z, Nie Y, Shi X, Wang W, Ling C, Yin X, Fan K, ... Lai L, et al. Suppression of SARS-CoV entry by peptides corresponding to heptad regions on spike glycoprotein. Biochemical and Biophysical Research Communications. 319: 746-52. PMID 15184046 DOI: 10.1016/j.bbrc.2004.05.046  0.52
2004 Cao A, Hu D, Lai L. Formation of amyloid fibrils from fully reduced hen egg white lysozyme. Protein Science : a Publication of the Protein Society. 13: 319-24. PMID 14718651 DOI: 10.1110/ps.03183404  0.52
2004 Gao Y, Wang R, Lai L. Structure-based method for analyzing protein-protein interfaces. Journal of Molecular Modeling. 10: 44-54. PMID 14634848 DOI: 10.1007/s00894-003-0168-3  1
2004 Fan K, Wei P, Feng Q, Chen S, Huang C, Ma L, Lai B, Pei J, Liu Y, Chen J, Lai L. Biosynthesis, purification, and substrate specificity of severe acute respiratory syndrome coronavirus 3C-like proteinase. The Journal of Biological Chemistry. 279: 1637-42. PMID 14561748 DOI: 10.1074/jbc.M310875200  0.72
2003 Kim R, Lai L, Lee HH, Cheong GW, Kim KK, Wu Z, Yokota H, Marqusee S, Kim SH. On the mechanism of chaperone activity of the small heat-shock protein of Methanococcus jannaschii. Proceedings of the National Academy of Sciences of the United States of America. 100: 8151-5. PMID 12817080 DOI: 10.1073/pnas.1032940100  1
2003 Wang X, Cao W, Cao A, Lai L. Thermodynamic characterization of the folding coupled DNA binding by the monomeric transcription activator GCN4 peptide Biophysical Journal. 84: 1867-1875. PMID 12609888 DOI: 10.1016/S0006-3495(03)74994-7  1
2003 Lai B, Li Y, Cao A, Lai L. Metal ion binding and enzymatic mechanism of Methanococcus jannaschii RNase HII Biochemistry. 42: 785-791. PMID 12534291 DOI: 10.1021/bi026960a  1
2003 Liu Z, Jiang L, Gao Y, Liang S, Chen H, Han Y, Lai L. Beyond the rotamer library: genetic algorithm combined with the disturbing mutation process for upbuilding protein side-chains. Proteins. 50: 49-62. PMID 12471599 DOI: 10.1002/prot.10253  1
2002 Cai L, Cao A, Lai L. Monitoring the kinetics and thermodynamics of interfacial enzymatic catalysis by differential scanning calorimetry. Biochemical and Biophysical Research Communications. 297: 446-51. PMID 12270112 DOI: 10.1016/S0006-291X(02)02229-5  0.32
2002 Wang R, Lai L, Wang S. Further development and validation of empirical scoring functions for structure-based binding affinity prediction. Journal of Computer-Aided Molecular Design. 16: 11-26. PMID 12197663  1
2002 Jiang L, Lai L. CH...O hydrogen bonds at protein-protein interfaces. The Journal of Biological Chemistry. 277: 37732-40. PMID 12119293 DOI: 10.1074/jbc.M204514200  1
2002 Cao A, Wang G, Tang Y, Lai L. Linear correlation between thermal stability and folding kinetics of lysozyme. Biochemical and Biophysical Research Communications. 291: 795-7. PMID 11866435 DOI: 10.1006/bbrc.2002.6526  0.52
2002 Jiang L, Gao Y, Mao F, Liu Z, Lai L. Potential of mean force for protein-protein interaction studies. Proteins. 46: 190-6. PMID 11807947 DOI: 10.1002/prot.10031  1
2001 Tao P, Lai L. Protein ligand docking based on empirical method for binding affinity estimation Journal of Computer-Aided Molecular Design. 15: 429-446. PMID 11394737 DOI: 10.1023/A:1011188704521  1
2000 Wang J, Lai L, Tang Y. Structural features of toxic chemicals for specific toxicity. Journal of Chemical Information and Computer Sciences. 39: 1173-89. PMID 10614029 DOI: 10.1021/ci990039r  0.52
2000 Mao F, Lai L. Molsee: A Tcl/Tk-based program to control Rasmol Journal of Applied Crystallography. 33: 1445-1446. DOI: 10.1107/S002188980001462X  1
2000 Cao W, Liu L, Klein DE, Wei L, Lai L. The monomer of the yeast transcriptional activator GCN4 recognizes its dimer binding DNA target sites without dimerization Thermochimica Acta. 360: 47-56. DOI: 10.1016/S0040-6031(00)00538-4  1
1997 Luo Z, Wang R, Lai L. RASSE: a new method for structure-based drug design. Journal of Chemical Information and Computer Sciences. 36: 1187-94. PMID 8941995 DOI: 10.1021/ci950277w  0.36
1995 Wang Y, Lai L, Han Y, Xu X, Tang Y. A new protein folding recognition potential function. Proteins. 21: 127-9. PMID 7777487 DOI: 10.1002/PROT.340210206  0.6
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