| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5802 | 2021 |
| Gaussian accelerated molecular dynamics: Principles and applications J Wang, PR Arantes, A Bhattarai, RV Hsu, S Pawnikar, YM Huang, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (5), e1521, 2021 | 178 | 2021 |
| Ligand Gaussian accelerated molecular dynamics (LiGaMD): Characterization of ligand binding thermodynamics and kinetics Y Miao, A Bhattarai, J Wang Journal of Chemical Theory and Computation 16 (9), 5526-5547, 2020 | 137 | 2020 |
| Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia CJ Draper-Joyce, R Bhola, J Wang, A Bhattarai, ATN Nguyen, ... Nature 597 (7877), 571-576, 2021 | 118 | 2021 |
| Mechanistic insights into specific G protein interactions with adenosine receptors J Wang, Y Miao The Journal of Physical Chemistry B 123 (30), 6462-6473, 2019 | 91 | 2019 |
| Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding J Wang, Y Miao The Journal of chemical physics 153 (15), 2020 | 90 | 2020 |
| A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings J Chen, J Wang, W Zhu, G Li Journal of Computer-Aided Molecular Design 27, 965-974, 2013 | 81 | 2013 |
| Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling J Chen, J Wang, W Zhu Physical Chemistry Chemical Physics 19 (4), 3067-3075, 2017 | 76 | 2017 |
| Improved modeling of peptide-protein binding through global docking and accelerated molecular dynamics simulations J Wang, A Alekseenko, D Kozakov, Y Miao Frontiers in molecular biosciences 6, 112, 2019 | 74 | 2019 |
| Molecular mechanism of binding selectivity of inhibitors toward BACE1 and BACE2 revealed by multiple short molecular dynamics simulations and free-energy predictions J Chen, J Wang, B Yin, L Pang, W Wang, W Zhu ACS chemical neuroscience 10 (10), 4303-4318, 2019 | 74 | 2019 |
| D3Pockets: a method and web server for systematic analysis of protein pocket dynamics Z Chen, X Zhang, C Peng, J Wang, Z Xu, K Chen, J Shi, W Zhu Journal of chemical information and modeling 59 (8), 3353-3358, 2019 | 72 | 2019 |
| Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics J Wang, Q Shao, Z Xu, Y Liu, Z Yang, BP Cossins, H Jiang, K Chen, J Shi, ... The Journal of Physical Chemistry B 118 (1), 134-143, 2014 | 68 | 2014 |
| The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view Y Yu, J Wang, Q Shao, J Shi, W Zhu Scientific Reports 6 (1), 19500, 2016 | 67 | 2016 |
| Structural basis for DNA recognition by STAT6 J Li, JP Rodriguez, F Niu, M Pu, J Wang, LW Hung, Q Shao, Y Zhu, ... Proceedings of the National Academy of Sciences 113 (46), 13015-13020, 2016 | 62 | 2016 |
| Stability and characteristics of the halogen bonding interaction in an anion–anion complex: A computational chemistry study G Wang, Z Chen, Z Xu, J Wang, Y Yang, T Cai, J Shi, W Zhu The Journal of Physical Chemistry B 120 (4), 610-620, 2016 | 56 | 2016 |
| Insight into mechanism of small molecule inhibitors of the MDM2–p53 interaction: Molecular dynamics simulation and free energy analysis J Chen, J Wang, B Xu, W Zhu, G Li Journal of Molecular Graphics and Modelling 30, 46-53, 2011 | 54 | 2011 |
| Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir Y Yu, J Wang, Q Shao, J Shi, W Zhu Scientific reports 5 (1), 10517, 2015 | 52 | 2015 |
| Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication Y Mao, Y Du, X Cang, J Wang, Z Chen, H Yang, H Jiang The Journal of Physical Chemistry B 117 (3), 850-858, 2013 | 52 | 2013 |
| Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling J Chen, J Wang, W Zhu Physical Chemistry Chemical Physics 19 (44), 30239-30248, 2017 | 51 | 2017 |
| Estimation of acute oral toxicity in rat using local lazy learning J Lu, J Peng, J Wang, Q Shen, Y Bi, L Gong, M Zheng, X Luo, W Zhu, ... Journal of cheminformatics 6, 1-11, 2014 | 46 | 2014 |
Yinglong MiaoComputational Medicine and Pharmacology, University of North Carolina - Chapel HillVerifisert e-postadresse på med.unc.edu
