| OPLS3e: Extending force field coverage for drug-like small molecules K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ... Journal of chemical theory and computation 15 (3), 1863-1874, 2019 | 987 | 2019 |
| OPLS4: Improving force field accuracy on challenging regimes of chemical space C Lu, C Wu, D Ghoreishi, W Chen, L Wang, W Damm, GA Ross, ... Journal of Chemical Theory and Computation 17 (7), 4291-4300, 2021 | 949 | 2021 |
| A nonsynonymous functional variant in integrin-αM (encoded by ITGAM) is associated with systemic lupus erythematosus SK Nath, S Han, X Kim-Howard, JA Kelly, P Viswanathan, GS Gilkeson, ... Nature genetics 40 (2), 152-154, 2008 | 368 | 2008 |
| All-atom continuous constant pH molecular dynamics with particle mesh ewald and titratable water Y Huang, W Chen, JA Wallace, J Shen Journal of Chemical Theory and Computation 12 (11), 5411-5421, 2016 | 120 | 2016 |
| Recent development and application of constant pH molecular dynamics W Chen, BH Morrow, C Shi, JK Shen Molecular simulation 40 (10-11), 830-838, 2014 | 120 | 2014 |
| Accurate calculation of relative binding free energies between ligands with different net charges W Chen, Y Deng, E Russell, Y Wu, R Abel, L Wang Journal of chemical theory and computation 14 (12), 6346-6358, 2018 | 104 | 2018 |
| Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA Y Huang, W Chen, DL Dotson, O Beckstein, J Shen Nature Communications 7, 12940, 2016 | 102 | 2016 |
| Introducing titratable water to all-atom molecular dynamics at constant pH W Chen, JA Wallace, Z Yue, JK Shen Biophysical journal 105 (4), L15-L17, 2013 | 86 | 2013 |
| Molecular dynamics simulations of forced unbending of integrin αVβ3 W Chen, J Lou, J Hsin, K Schulten, SC Harvey, C Zhu PLoS Computational Biology 7 (2), e1001086, 2011 | 86 | 2011 |
| Conformational activation of a transmembrane proton channel from constant pH molecular dynamics W Chen, Y Huang, J Shen The journal of physical chemistry letters 7 (19), 3961-3966, 2016 | 64 | 2016 |
| Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump Z Yue, W Chen, HI Zgurskaya, J Shen Journal of chemical theory and computation 13 (12), 6405-6414, 2017 | 59 | 2017 |
| Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations W Chen, D Cui, SV Jerome, M Michino, EB Lenselink, DJ Huggins, ... Journal of Chemical Information and Modeling, 2023 | 53 | 2023 |
| Diverse effects on the native β-sheet of the human prion protein due to disease-associated mutations W Chen, MW van der Kamp, V Daggett Biochemistry 49 (45), 9874-9881, 2010 | 51 | 2010 |
| Structural and dynamic properties of the human prion protein W Chen, MW van der Kamp, V Daggett Biophysical journal 106 (5), 1152-1163, 2014 | 50 | 2014 |
| Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States C de Oliveira, HS Yu, W Chen, R Abel, L Wang Journal of chemical theory and computation 15 (1), 424-435, 2018 | 48 | 2018 |
| Toward Understanding the Environmental Control of Hydrogel Film Properties: How Salt Modulates the Flexibility of Chitosan Chains CC Tsai, BH Morrow, W Chen, GF Payne, J Shen Macromolecules 50 (15), 5946-5952, 2017 | 40 | 2017 |
| Molecular dynamics simulated unfolding of von Willebrand factor A domains by force W Chen, J Lou, C Zhu Cellular and Molecular Bioengineering 2, 75-86, 2009 | 26 | 2009 |
| Conformational dynamics of two natively unfolded fragment peptides: comparison of the AMBER and CHARMM force fields W Chen, C Shi, AD MacKerell, J Shen The Journal of Physical Chemistry B 119 (25), 7902-7910, 2015 | 23 | 2015 |
| Effects of anchor structure and glycosylation of Fcγ receptor III on ligand binding affinity N Jiang, W Chen, P Jothikumar, JM Patel, R Shashidharamurthy, ... Molecular biology of the cell 27 (22), 3449-3458, 2016 | 18 | 2016 |
| Effects of system net charge and electrostatic truncation on all‐atom constant pH molecular dynamics W Chen, JK Shen Journal of Computational Chemistry 35 (27), 1986-1996, 2014 | 15 | 2014 |
Lingle WangSchrodinger Inc.Verified email at schrodinger.com
