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Journal of Chemical Theory and Computation|September 10, 2013
Calculating the sensitivity and robustness of binding free energy calculations to force field parametersGabriel J Rocklin, David L Mobley, Ken A DillThe Journal of Chemical Physics|March 8, 2013
Separated topologies--a method for relative binding free energy calculations using orientational restraintsGabriel J Rocklin, David L Mobley, Ken A DillThe Journal of Chemical Physics|December 11, 2013
Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsGabriel J Rocklin, David L Mobley, Ken A Dill, et al.Journal of Molecular Biology|September 29, 2009
Predicting ligand binding affinity with alchemical free energy methods in a polar model binding siteSarah E Boyce, David L Mobley, Gabriel J Rocklin, et al.Journal of Molecular Biology|July 31, 2013
Blind prediction of charged ligand binding affinities in a model binding siteGabriel J Rocklin, Sarah E Boyce, Marcus Fischer, et al.Structure (London, England : 1993)|April 17, 2009
Binding of small-molecule ligands to proteins: "what you see" is not always "what you get"David L Mobley, Ken A DillJournal of Chemical Theory and Computation|October 10, 2008
The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational ChangeDavid L Mobley, John D Chodera, Ken A DillThe Journal of Physical Chemistry. B|January 4, 2008
Treating entropy and conformational changes in implicit solvent simulations of small moleculesDavid L Mobley, Ken A Dill, John D ChoderaThe Journal of Chemical Physics|September 13, 2006
On the use of orientational restraints and symmetry corrections in alchemical free energy calculationsDavid L Mobley, John D Chodera, Ken A DillThe Journal of Physical Chemistry. B|February 13, 2007
Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solventDavid L Mobley, Elise Dumont, John D Chodera, et al.Pageof 35