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Journal of Computer-Aided Molecular Design|April 8, 2010
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformationsPavel V Klimovich, David L MobleyJournal of Computer-Aided Molecular Design|October 22, 2015
A Python tool to set up relative free energy calculations in GROMACSPavel V Klimovich, David L MobleyThe Journal of Chemical Physics|December 27, 2012
Perspective: Alchemical free energy calculations for drug discoveryDavid L Mobley, Pavel V KlimovichJournal of Computer-Aided Molecular Design|March 27, 2015
Guidelines for the analysis of free energy calculationsPavel V Klimovich, Michael R Shirts, David L MobleyJournal of Cheminformatics|November 24, 2018
Implicit-descriptor ligand-based virtual screening by means of collaborative filteringRaghuram Srinivas, Pavel V Klimovich, Eric C LarsonJournal of Computer-Aided Molecular Design|November 25, 2011
Let's get honest about samplingDavid L MobleyJournal of Computer-Aided Molecular Design|July 1, 2014
Box size effects are negligible for solvation free energies of neutral solutesSreeja Parameswaran, David L MobleyDigital Discovery|February 12, 2026
A simple compound prioritization method for drug discovery considering multi-target bindingAlžbeta Kubincová, David L MobleyJournal of Chemical Information and Modeling|July 7, 2026
Bridging between Structure-Based and Data-Driven Affinity PredictionAlžbeta Kubincová, David L MobleyThe Journal of Physical Chemistry. B|February 25, 2026
A Quadrupolar Fullerene Model System for Benchmarking Enhanced Sampling of Trapped Waters in Free Energy CalculationsSwapnil Wagle, David L MobleyPageof 16