David Mobley
TitreCitée parAnnée
Current status of the AMOEBA polarizable force field
JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ...
The journal of physical chemistry B 114 (8), 2549-2564, 2010
8982010
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field
L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ...
Journal of the American Chemical Society 137 (7), 2695-2703, 2015
4452015
Binding of Small-Molecule Ligands to Proteins: "What you see" is not always "what you get"
DL Mobley, KA Dill
Structure 17 (4), 489-498, 2009
4122009
Alchemical free energy methods for drug discovery: progress and challenges
JD Chodera, DL Mobley, MR Shirts, RW Dixon, K Branson, VS Pande
Current opinion in structural biology 21 (2), 150-160, 2011
3612011
Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design
JD Chodera, DL Mobley
Annual Reviews in Biophysics 42 (1), 121-142, 2013
3032013
Small molecule hydration free energies in explicit solvent: an extensive test of fixed-charge atomistic simulations
DL Mobley, CI Bayly, MD Cooper, MR Shirts, KA Dill
Journal of Chemical Theory and Computation 5 (2), 350-358, 2009
2982009
Predicting small-molecule solvation free energies: an informal blind test for computational chemistry
A Nicholls, DL Mobley, JP Guthrie, JD Chodera, CI Bayly, MD Cooper, ...
Journal of medicinal chemistry 51 (4), 769-779, 2008
2562008
Predicting absolute ligand binding free energies to a simple model site
DL Mobley, AP Graves, JD Chodera, AC McReynolds, BK Shoichet, ...
Journal of molecular biology 371 (4), 1118-1134, 2007
2562007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
T Steinbrecher, DL Mobley, DA Case
The Journal of chemical physics 127 (21), 214108, 2007
2522007
Erratum: Comparison of charge models for fixed-charge force fields: small molecule hydration free energies in explicit solvent
DL Mobley, E Dumont, JD Chodera, KA Dill
The Journal of Physical Chemistry B 115 (5), 1329-1332, 2010
248*2010
Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent
DL Mobley, É Dumont, JD Chodera, KA Dill
The Journal of Physical Chemistry B 111 (9), 2242-2254, 2007
2452007
On the use of orientational restraints and symmetry corrections in alchemical free energy calculations
DL Mobley, JD Chodera, KA Dill
The Journal of chemical physics 125 (8), 084902, 2006
2262006
A mathematical model of glioblastoma tumor spheroid invasion in a three-dimensional in vitro experiment
AM Stein, T Demuth, D Mobley, M Berens, LM Sander
Biophysical journal 92 (1), 356-365, 2007
2172007
Guidelines for the analysis of free energy calculations
PV Klimovich, MR Shirts, DL Mobley
Journal of computer-aided molecular design 29 (5), 397-411, 2015
1842015
Alchemical free energy calculations: ready for prime time?
MR Shirts, DL Mobley, JD Chodera
Annual reports in computational chemistry 3, 41-59, 2007
1832007
Quantifying correlations between allosteric sites in thermodynamic ensembles
CL McClendon, G Friedland, DL Mobley, H Amirkhani, MP Jacobson
Journal of chemical theory and computation 5 (9), 2486-2502, 2009
1702009
Confine-and-release method: obtaining correct binding free energies in the presence of protein conformational change
DL Mobley, JD Chodera, KA Dill
Journal of chemical theory and computation 3 (4), 1231-1235, 2007
1682007
Accurate and efficient corrections for missing dispersion interactions in molecular simulations
MR Shirts, DL Mobley, JD Chodera, VS Pande
The journal of physical chemistry B 111 (45), 13052-13063, 2007
1542007
Triazole–dithiocarbamate based selective lysine specific demethylase 1 (LSD1) inactivators inhibit gastric cancer cell growth, invasion, and migration
YC Zheng, YC Duan, JL Ma, RM Xu, X Zi, WL Lv, MM Wang, XW Ye, ...
Journal of medicinal chemistry 56 (21), 8543-8560, 2013
1522013
Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site
SE Boyce, DL Mobley, GJ Rocklin, AP Graves, KA Dill, BK Shoichet
Journal of molecular biology 394 (4), 747-763, 2009
1432009
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