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David Mobley
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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
15682010
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
12552015
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
6592009
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
6482011
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
5852013
Guidelines for the analysis of free energy calculations
PV Klimovich, MR Shirts, DL Mobley
Journal of computer-aided molecular design 29, 397-411, 2015
5412015
FreeSolv: a database of experimental and calculated hydration free energies, with input files
DL Mobley, JP Guthrie
Journal of computer-aided molecular design 28, 711-720, 2014
5162014
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
4032009
Predicting binding free energies: frontiers and benchmarks
DL Mobley, MK Gilson
Annual review of biophysics 46 (1), 531-558, 2017
3922017
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
3572007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
T Steinbrecher, DL Mobley, DA Case
The Journal of chemical physics 127 (21), 2007
3552007
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), 2006
3432006
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
3382008
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
321*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
3192007
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
MR Shirts, C Klein, JM Swails, J Yin, MK Gilson, DL Mobley, DA Case, ...
Journal of computer-aided molecular design 31, 147-161, 2017
3122017
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
2982007
Alchemical free energy calculations: ready for prime time?
MR Shirts, DL Mobley, JD Chodera
Annual reports in computational chemistry 3, 41-59, 2007
2732007
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
2612009
Best practices for alchemical free energy calculations [article v1. 0]
ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ...
Living journal of computational molecular science 2 (1), 18378, 2020
2602020
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