Comparisons of force fields for proteins by generalized-ensemble simulations

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

Natural Sciences, Chemistry, Physics +17

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

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.5K citations

Natural Sciences, Biophysics, Chemistry +17

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