First Molecular Dynamics simulation insight into the mechanism of organics adsorption from aqueous solutions on microporous carbons

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 41.1K citations

Engineering, Liquid-liquid Flow, Fluid Mechanics +18

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

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15K citations

Organic Molecules, Engineering, Conformational Energetics +13

GROMACS 3.0: a package for molecular simulation and trajectory analysis

Erik Lindahl, Berk Hess, David van der Spoel · Journal of Molecular Modeling · 2001 · 6.9K citations

Biophysical Modeling, Engineering, Computational Biology +11

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

George A. Kaminski, Richard A. Friesner, Julian Tirado‐Rives et al. · The Journal of Physical Chemistry B · 2001 · 4K citations

Engineering, Biochemistry, Protein Folding +15

Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes

William L. Jorgensen, Nora A. McDonald · Journal of Molecular Structure THEOCHEM · 1998 · 328 citations · Full text

Engineering, Amber Force Field, Organic Chemistry +16