Molecular dynamics studies of solvated polypeptides: Why the cut-off scheme does not work

Dynamics of folded proteins

J. Andrew McCammon, Bruce R. Gelin, Martin Karplus · Nature · 1977 · 2K citations

Life Sciences, Biochemistry, Biophysics +12

Algorithms for macromolecular dynamics and constraint dynamics

Wilfred F. van Gunsteren, Herman J. C. Berendsen · Molecular Physics · 1977 · 1.7K citations

Natural Sciences, Biophysics, Chemistry +17

Relative helix-forming tendencies of nonpolar amino acids

S. Padmanabhan, Susan Marqusee, Theresa M. Ridgeway et al. · Nature · 1990 · 458 citations

Life Sciences, Biochemistry, Biophysics +14

X-ray diffraction study of liquid water in the temperature range 4–200°C

A. H. Narten, M. D. Danford, H. A. Levy · Discussions of the Faraday Society · 1967 · 386 citations

Natural Sciences, Chemistry, Crystal Structure +14

Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids

Charles L. Brooks, B. Montgomery Pettitt, Martin Karplus · The Journal of Chemical Physics · 1985 · 300 citations

Natural Sciences, Chemistry, Physics +13