William L. Jorgensen

Comparison of simple potential functions for simulating liquid water

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Optimized intermolecular potential functions for liquid hydrocarbons

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

The Many Roles of Computation in Drug Discovery

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