Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

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 · 42.1K citations

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Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features

Wolfgang Kabsch, Christian Sander · Biopolymers · 1983 · 15.7K citations · Full text

Life Sciences, Biochemistry, Biophysics +17

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 · 15.3K citations

Natural Sciences, Chemistry, Physics +17

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly et al. · Journal of the American Chemical Society · 1995 · 13.1K citations

Natural Sciences, Biochemistry, Biophysics +17