Computational study of protein secondary structure elements: Ramachandran plots revisited

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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

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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

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Viktor Horn̆ák, Robert Abel, Asim Okur et al. · Proteins Structure Function and Bioinformatics · 2006 · 7.1K citations · Full text

Natural Sciences, Biochemistry, Biophysics +17

Structure validation by Cα geometry: ϕ,ψ and Cβ deviation

Simon C. Lovell, Ian Davis, W.B. Arendall et al. · Proteins Structure Function and Bioinformatics · 2003 · 4.6K citations

Life Sciences, Biochemistry, Biophysics +17