Peng Lian - Related publications

University of Tennessee/Oak Ridge National Laboratary (UT/ORNL) 
Molecular Biophysics, QM/MM, CADD, Virtual Screening
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
2020 Feng S, Yue Y, Chen J, Zhou J, Li Y, Zhang Q. Biodegradation mechanism of polycaprolactone by a novel esterase MGS0156: a QM/MM approach. Environmental Science. Processes & Impacts. PMID 33146659 DOI: 10.1039/d0em00340a   
2020 Ferreira RJ, Gajdács M, Kincses A, Spengler G, Dos Santos DJVA, Ferreira MU. Nitrogen-containing naringenin derivatives for reversing multidrug resistance in cancer. Bioorganic & Medicinal Chemistry. 28: 115798. PMID 33038666 DOI: 10.1016/j.bmc.2020.115798   
2020 Channa Basappa V, Hamse Kameshwar V, Kumara K, Achutha DK, Neratur Krishnappagowda L, Kariyappa AK. Design and synthesis of coumarin-triazole hybrids: biocompatible anti-diabetic agents, molecular docking and ADME screening. Heliyon. 6: e05290. PMID 33102875 DOI: 10.1016/j.heliyon.2020.e05290   
2020 Akinpelu OI, Lawal MM, Kumalo HM, Mhlongo NN. Computational studies of the properties and activities of selected trisubstituted benzimidazoles as potential antitubercular drugs inhibiting MTB-FtsZ polymerization. Journal of Biomolecular Structure & Dynamics. 1-13. PMID 33021149 DOI: 10.1080/07391102.2020.1830176   
2020 Li G, Xu L, Zhang H, Liu J, Yan J, Yan Y. A De Novo Designed Esterase with p-Nitrophenyl Acetate Hydrolysis Activity. Molecules (Basel, Switzerland). 25. PMID 33066055 DOI: 10.3390/molecules25204658   
2020 Yang S, DeMars MD, Grandner JM, Olson NM, Anzai Y, Sherman DH, Houk KN. Computational-Based Mechanistic Study and Engineering of Cytochrome P450 MycG for Selective Oxidation of 16-Membered Macrolide Antibiotics. Journal of the American Chemical Society. PMID 33030347 DOI: 10.1021/jacs.0c04388   
2020 Mhashal AR, Romero-Rivera A, Mydy LS, Cristobal JR, Gulick AM, Richard JP, Kamerlin SCL. Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase. Acs Catalysis. 10: 11253-11267. PMID 33042609 DOI: 10.1021/acscatal.0c02757   
2020 Christensen EM, Bogner AN, Vandekeere A, Tam GS, Patel SM, Becker DF, Fendt SM, Tanner JJ. Screening for Proline Analog Inhibitors of the Proline Cycle Enzyme PYCR1. The Journal of Biological Chemistry. PMID 33109600 DOI: 10.1074/jbc.RA120.016106   
2020 Pinto MF, Figueiredo F, Silva A, Pombinho AR, Pereira PJB, Macedo-Ribeiro S, Rocha F, Martins PM. Major Improvements in Robustness and Efficiency during the Screening of Novel Enzyme Effectors by the 3-Point Kinetics Assay. Slas Discovery : Advancing Life Sciences R & D. 2472555220958386. PMID 32981414 DOI: 10.1177/2472555220958386   
2020 Nguyen PTV, Huynh HA, Truong DV, Tran TD, Vo CT. Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations. Molecules (Basel, Switzerland). 25. PMID 33066044 DOI: 10.3390/molecules25204657   
2020 Ortega P, Zanchet A, Sanz Sanz C, Gómez Carrasco S, González Sánchez L, Jambrina PG. DpgC-catalyzed peroxidation of  DPA-CoA: insights into the spin-forbidden transition and charge transfer mechanisms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32975323 DOI: 10.1002/chem.202002993   
2020 Lemaire ON, Wagner T. Gas channel rerouting in a primordial enzyme: Structural insights of the carbon-monoxide dehydrogenase/acetyl-CoA synthase complex from the acetogen Clostridium autoethanogenum. Biochimica Et Biophysica Acta. Bioenergetics. 148330. PMID 33080205 DOI: 10.1016/j.bbabio.2020.148330   
2020 Spencer TA, Ditchfield R. A simpler method affords evaluation of π stabilization by phenylalanine of several biochemical carbocations. Organic & Biomolecular Chemistry. 18: 7597-7607. PMID 32955057 DOI: 10.1039/d0ob01565b   
2020 Adeowo FY, Ejalonibu MA, Elrashedy AA, Lawal MM, Kumalo HM. Multi-target approach for Alzheimer's disease treatment: computational biomolecular modeling of cholinesterase enzymes with a novel 4--phenylaminoquinoline derivative reveal promising potentials. Journal of Biomolecular Structure & Dynamics. 1-17. PMID 33030113 DOI: 10.1080/07391102.2020.1826129   
2020 Zhao M, Mi J, Wang B, Xiao Q, Tian Y, Hu J, Li Y. Insights into the metabolic characteristics of aminopropanediol analogues of SYLs as S1P modulators: from structure to metabolism. European Journal of Pharmaceutical Sciences : Official Journal of the European Federation For Pharmaceutical Sciences. 105608. PMID 33122008 DOI: 10.1016/j.ejps.2020.105608   
2020 Friesen SA, Elder JB, Bushnell EAC. Density Functional Theory Investigation of As(III) S-Adenosylmethionine Methyltransferase. Acs Omega. 5: 21000-21006. PMID 32875236 DOI: 10.1021/acsomega.0c02493   
2020 Marinović M, Perković I, Fontinha D, Prudêncio M, Held J, Pessanha de Carvalho L, Tandarić T, Vianello R, Zorc B, Rajić Z. Novel Harmicines with Improved Potency against . Molecules (Basel, Switzerland). 25. PMID 32977642 DOI: 10.3390/molecules25194376   
2020 Zaman U, Naz R, Khattak NS, Ur Rehman K, Iqbal A, Ahmad S, Shah LA. Investigating the thermodynamic and kinetics properties of acid phosphatase extracted and purified from seedlings of Chenopodium murale. International Journal of Biological Macromolecules. PMID 33058972 DOI: 10.1016/j.ijbiomac.2020.10.041   
2020 Wang J, Ma Y, Wang X, Zhang Y, Tan H, Li X, Chen G. Theoretical study on the catalytic mechanism of human deoxyhypusine hydroxylase. Physical Chemistry Chemical Physics : Pccp. PMID 33020771 DOI: 10.1039/d0cp03598j   
2020 Åqvist J, Sočan J, Purg M. Hidden Conformational States and Strange Temperature Optima in Enzyme Catalysis. Biochemistry. PMID 32975950 DOI: 10.1021/acs.biochem.0c00705   
2020 Zhang R, He L, Shen J, Miao Y, Tang X, Wu Q, Zhou J, Huang Z. Improving low-temperature activity and thermostability of exo-inulinase InuAGN25 on the basis of increasing rigidity of the terminus and flexibility of the catalytic domain. Bioengineered. 11: 1233-1244. PMID 33131413 DOI: 10.1080/21655979.2020.1837476   
2020 Ibrahim MAA, Abdelrahman AHM, Hussien TA, Badr EAA, Mohamed TA, El-Seedi HR, Pare PW, Efferth T, Hegazy MF. In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors. Computers in Biology and Medicine. 126: 104046. PMID 33065388 DOI: 10.1016/j.compbiomed.2020.104046   
2020 Ma J, Li T, Tan H, Liu W, Yin H. The Important Roles Played in Substrate Binding of Aromatic Amino Acids in Exo-Inulinase From CBS 4857. Frontiers in Molecular Biosciences. 7: 569797. PMID 33102520 DOI: 10.3389/fmolb.2020.569797   
2020 Roda S, Santiago G, Guallar V. Mapping enzyme-substrate interactions: its potential to study the mechanism of enzymes. Advances in Protein Chemistry and Structural Biology. 122: 1-31. PMID 32951809 DOI: 10.1016/bs.apcsb.2020.06.001   
2020 Carniel A, Gomes ADC, Coelho MAZ, de Castro AM. Process strategies to improve biocatalytic depolymerization of post-consumer PET packages in bioreactors, and investigation on consumables cost reduction. Bioprocess and Biosystems Engineering. PMID 33111179 DOI: 10.1007/s00449-020-02461-y   
2020 Lin KP, Feng GJ, Pu FL, Hou XD, Cao SL. Enhancing the Thermostability of Papain by Immobilizing on Deep Eutectic Solvents-Treated Chitosan With Optimal Microporous Structure and Catalytic Microenvironment. Frontiers in Bioengineering and Biotechnology. 8: 576266. PMID 33134288 DOI: 10.3389/fbioe.2020.576266   
2020 Yoo W, Kim B, Jeon S, Kim KK, Kim TD. Identification, characterization, and immobilization of a novel YbfF esterase from Halomonas elongata. International Journal of Biological Macromolecules. PMID 33031847 DOI: 10.1016/j.ijbiomac.2020.09.247   
2020 Sultana KN, Kuldeep J, Siddiqi MI, Srivastava SK. Crystallographic and molecular dynamics simulation analysis of NAD synthetase from methicillin resistant Staphylococcus aureus (MRSA). International Journal of Biological Macromolecules. 165: 2349-2362. PMID 33098904 DOI: 10.1016/j.ijbiomac.2020.10.096   
2020 Bautista-Expósito S, Tomé-Sánchez I, Martín-Diana AB, Frias J, Peñas E, Rico D, Casas MJG, Martínez-Villaluenga C. Enzyme Selection and Hydrolysis under Optimal Conditions Improved Phenolic Acid Solubility, and Antioxidant and Anti-Inflammatory Activities of Wheat Bran. Antioxidants (Basel, Switzerland). 9. PMID 33066226 DOI: 10.3390/antiox9100984   
2020 Bulut H, Yuksel B, Gul M, Eren M, Karatas E, Kara N, Yilmazer B, Kocyigit A, Labrou NE, Binay B. Conserved Amino Acid Residues that Affect Structural Stability of Candida boidinii Formate Dehydrogenase. Applied Biochemistry and Biotechnology. PMID 32974869 DOI: 10.1007/s12010-020-03429-0   
2020 Cheng Z, Lan Y, Guo J, Ma D, Jiang S, Lai Q, Zhou Z, Peplowski L. Computational Design of Nitrile Hydratase from JCM3095 for Improved Thermostability. Molecules (Basel, Switzerland). 25. PMID 33086715 DOI: 10.3390/molecules25204806   
2020 Jia F, Lei H, Chen Y, Li T, Xing L, Cao Z, Zhai X. Structure-based linker exploration: Discovery of 1-ethyl-1H-indole analogs as novel ATX inhibitors. Bioorganic & Medicinal Chemistry. 28: 115795. PMID 33032188 DOI: 10.1016/j.bmc.2020.115795   
2020 Curtis BN, Smolen KA, Barlow SJ, Caselli E, Prati F, Taracila MA, Bonomo RA, Wallar BJ, Powers RA. Structural insights into inhibition of the derived cephalosporinase ADC-7 by ceftazidime and its boronic acid transition state analog. Antimicrobial Agents and Chemotherapy. PMID 32988830 DOI: 10.1128/AAC.01183-20   
2020 Veeravarapu H, Tirumalasetty M, Priya Kurati S, Wunnava U, Krishna Kumar Muthyala M. Design, synthesis, antimycobacterial activity and molecular docking studies of novel 3- (N-substituted glycinamido) benzoic acid analogues as anti tubercular agents. Bioorganic & Medicinal Chemistry Letters. 127603. PMID 33039564 DOI: 10.1016/j.bmcl.2020.127603   
2020 Li C, Ban X, Zhang Y, Gu Z, Hong Y, Cheng L, Tang X, Li Z. Rational Design of Disulfide Bonds for Enhancing the Thermostability of the 1,4-α-Glucan Branching Enzyme from STB02. Journal of Agricultural and Food Chemistry. PMID 33166453 DOI: 10.1021/acs.jafc.0c04798   
2020 Pitsillou E, Liang J, Karagiannis C, Ververis K, Darmawan KK, Ng K, Hung A, Karagiannis TC. Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay. Computational Biology and Chemistry. 89: 107408. PMID 33137690 DOI: 10.1016/j.compbiolchem.2020.107408   
2020 Ranganathan S, Ilavarasi AV, Palaka BK, Kuppusamy D, Ampasala DR. Cloning, functional characterization and screening of potential inhibitors for chitin synthase A using , and approaches. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 33000693 DOI: 10.1080/07391102.2020.1827034   
2020 Rodríguez-López CE, Hong B, Paetz C, Nakamura Y, Koudounas K, Passeri V, Baldoni L, Alagna F, Calderini O, O'Connor SE. Two bi-functional cytochrome P450 CYP72 enzymes from olive (Olea europaea) catalyze the oxidative C-C bond cleavage in the biosynthesis of secoxy-iridoids - flavor and quality determinants in olive oil. The New Phytologist. PMID 33124697 DOI: 10.1111/nph.16975   
2020 Kumar S, Mutturi S. Expression of a novel α-glucosidase from Aspergillus neoniger in Pichia pastoris and its efficient recovery for synthesis of isomaltooligosaccharides. Enzyme and Microbial Technology. 141: 109653. PMID 33051012 DOI: 10.1016/j.enzmictec.2020.109653   
2020 Gao LW, Zhu HT, Liu CY, Lv ZX, Fan XM, Zhang YW. A highly active heparinase I from Bacteroides cellulosilyticus: Cloning, high level expression, and molecular characterization. Plos One. 15: e0240920. PMID 33079966 DOI: 10.1371/journal.pone.0240920   
2020 Beckmann JD, Chodavarapu S, Doyle B. Evaluation of a conserved tryptophanyl residue in donor substrate binding and catalysis by a phenol sulfotransferase (SULT1A1). Archives of Biochemistry and Biophysics. 108621. PMID 33049293 DOI: 10.1016/   
2020 Kneller DW, Phillips G, Weiss KL, Pant S, Zhang Q, O'Neill HM, Coates L, Kovalevsky A. Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography. The Journal of Biological Chemistry. PMID 33060199 DOI: 10.1074/jbc.AC120.016154   
2020 Jiang X, Wang Y, Wang Y, Huang H, Bai Y, Su X, Zhang J, Yao B, Tu T, Luo H. Exploiting the activity-stability trade-off of glucose oxidase from Aspergillus niger using a simple approach to calculate thermostability of mutants. Food Chemistry. 128270. PMID 33069526 DOI: 10.1016/j.foodchem.2020.128270   
2020 Gladkova ED, Nechepurenko IV, Bredikhin RA, Chepanova AA, Zakharenko AL, Luzina OA, Ilina ES, Dyrkheeva NS, Mamontova EM, Anarbaev RO, Reynisson J, Volcho KP, Salakhutdinov NF, Lavrik OI. The First Berberine-Based Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 (Tdp1), an Important DNA Repair Enzyme. International Journal of Molecular Sciences. 21. PMID 32998385 DOI: 10.3390/ijms21197162   
2020 Egli CM, Stravs MA, Janssen EML. Inactivation and Site-specific Oxidation of Aquatic Extracellular Bacterial Leucine Aminopeptidase by Singlet Oxygen. Environmental Science & Technology. PMID 33146524 DOI: 10.1021/acs.est.0c04696   
2020 Li Y, Zhang S, Wu H, Wang X, Yu W, Han F. Biochemical characterization of a thermophilic hyaluronate lyase TcHly8C from Thermasporomyces composti DSM22891. International Journal of Biological Macromolecules. PMID 33038404 DOI: 10.1016/j.ijbiomac.2020.10.011   
2020 Frias J, Toubarro D, Fraga A, Botelho C, Teixeira J, Pedrosa J, Simões N. Purification and characterization of a thrombolytic enzyme produced by a new strain of . Journal of Microbiology and Biotechnology. PMID 33148943 DOI: 10.4014/jmb.2008.08010   
2020 Barakat A, Alshahrani S, Al-Majid AM, Ali M, Altowyan MS, Islam MS, Alamary AS, Ashraf S, Ul-Haq Z. Synthesis of a New Class of Spirooxindole-Benzo[]Thiophene-Based Molecules as Acetylcholinesterase Inhibitors. Molecules (Basel, Switzerland). 25. PMID 33066293 DOI: 10.3390/molecules25204671   
2020 Wang P, Dhananjayan N, Hagras MA, Stuchebrukhov AA. Respiratory complex I: Bottleneck at the entrance of quinone site requires conformational change for its opening. Biochimica Et Biophysica Acta. Bioenergetics. 148326. PMID 33045211 DOI: 10.1016/j.bbabio.2020.148326   
2020 Lu GL, Tong AST, Conole D, Sutherland HS, Choi PJ, Franzblau SG, Upton AM, Lotlikar MU, Cooper CB, Denny WA, Palmer BD. Synthesis and structure-activity relationships for tetrahydroisoquinoline-based inhibitors of Mycobacterium tuberculosis. Bioorganic & Medicinal Chemistry. 28: 115784. PMID 33007562 DOI: 10.1016/j.bmc.2020.115784