Mobley, David L.

Current Status of the AMOEBA Polarizable Force Field

Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B

Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular Interactions

Cited by 1,440

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

Wang, L., Wu, Y., Deng, Y., Kim, B., Pierce, L., Krilov, G., Lupyan, D., Robinson, S., Dahlgren, M. K., Greenwood, J., et al. (2015) · Journal of the American Chemical Society

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 1,313

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

Chodera, J. D., & Mobley, D. L. (2013) · Annual Review of Biophysics

thermodynamics and calorimetric analysesProtein Interaction Studies and Fluorescence Analysis

Cited by 531

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations

Mobley, D. L., Chodera, J. D., & Dill, K. A. (2006) · The Journal of Chemical Physics

Computational Drug Discovery MethodsAdvanced Physical and Chemical Molecular Interactions

Cited by 316

Predicting Absolute Ligand Binding Free Energies to a Simple Model Site

Mobley, D. L., Graves, A. P., Chodera, J. D., McReynolds, A. C., Shoichet, B. K., & Dill, K. A. (2007) · Journal of Molecular Biology

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 310

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 effects

Rocklin, G. J., Mobley, D. L., Dill, K. A., & Hünenberger, P. H. (2013) · The Journal of Chemical Physics

Protein Structure and DynamicsAdvanced Chemical Physics Studies

Cited by 234

A critical review of validation, blind testing, and real-world use of alchemical protein-ligand binding free energy calculations

Abel, R., Wang, L., Mobley, D. L., & Friesner, R. A. (2017) · Current Topics in Medicinal Chemistry

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 101