On the calculation of electrostatic interactions in proteins

A new force field for molecular mechanical simulation of nucleic acids and proteins

Scott J. Weiner, Peter A. Kollman, David A. Case et al. · Journal of the American Chemical Society · 1984 · 4.6K citations

Natural Sciences, Biophysics, Molecular Biology +17

Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions

John G. Kirkwood · The Journal of Chemical Physics · 1934 · 1.5K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Calculation of the electric potential in the active site cleft due to α-helix dipoles

Jim Warwicker, H.C. Watson · Journal of Molecular Biology · 1982 · 934 citations

Natural Sciences, Biochemistry, Biophysics +12

Theory of Protein Titration Curves. I. General Equations for Impenetrable Spheres

Charles Tanford, John G. Kirkwood · Journal of the American Chemical Society · 1957 · 798 citations

Life Sciences, Biochemistry, Chemistry +7

Calculations of enzymic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes

Arieh Warshel · Biochemistry · 1981 · 321 citations

Life Sciences, Biochemistry, Chemistry +16