David L. Mobley

Current Status of the AMOEBA Polarizable Force Field

Jay W. Ponder, Chuanjie Wu, Pengyu Ren et al. · The Journal of Physical Chemistry B · 2010 · 1.4K citations · Full text

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

Lingle Wang, Yujie Wu, Yuqing Deng et al. · Journal of the American Chemical Society · 2015 · 1.3K citations

Drug Target, Engineering, Computational Chemistry +26

Guidelines for the analysis of free energy calculations

Pavel V. Klimovich, Michael R. Shirts, David L. Mobley · Journal of Computer-Aided Molecular Design · 2015 · 518 citations · Full text

Engineering, Energy Modeling, Energy Analysis +7

FreeSolv: a database of experimental and calculated hydration free energies, with input files

David L. Mobley, J. Peter Guthrie · Journal of Computer-Aided Molecular Design · 2014 · 496 citations · Full text

Input Files, Thermodynamic Modelling, Engineering +11

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts, Christoph Klein, Jason Swails et al. · Journal of Computer-Aided Molecular Design · 2016 · 365 citations · Full text

Engineering, Molecular Property, Computational Biology +12