Suivre
Wei Chen
Titre
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Année
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
8862019
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
7842021
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
3632008
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
1172014
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
1092016
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
992018
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
982016
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
842011
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
802013
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
612016
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
562017
Structural and dynamic properties of the human prion protein
W Chen, MW van der Kamp, V Daggett
Biophysical journal 106 (5), 1152-1163, 2014
502014
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
502010
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
422018
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
382017
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
372023
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
252009
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
232015
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
162016
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
132014
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Articles 1–20