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A consistent empirical potential for water–protein interactions
Author(s) -
Hermans Jan,
Berendsen Herman J. C.,
Van Gunsteren Wilfred F.,
Postma Johan P. M.
Publication year - 1984
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360230807
Subject(s) - chemistry , molecular dynamics , intermolecular force , chemical physics , water model , liquid water , polar , molecule , simple (philosophy) , computational chemistry , chemical polarity , point particle , thermodynamics , organic chemistry , classical mechanics , physics , philosophy , epistemology , astronomy
A simple point‐charge potential, developed earlier for the calculation of intermolecular forces in molecular‐dynamics simulations of liquid water, has been extended to include interactions between water molecules and polar groups of proteins. A complete potential for use in the simulation of protein dynamics in water is reported.