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Monte carlo simulations of peptide solvation
Author(s) -
Madison Vincent,
Osguthorpe David J.,
Dauber Pnina,
Hagler Arnold T.
Publication year - 1983
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.360220106
Subject(s) - solvation , chemistry , monte carlo method , peptide , intermolecular force , molecule , diffraction , statistical physics , chemical physics , computational chemistry , crystallography , physics , organic chemistry , biochemistry , quantum mechanics , statistics , mathematics
To increase our understanding of peptide–water interactions, we are simulating the behavior of water molecules in the intermolecular channels of [Phe 4 Val 6 ]antamanide dododecahydrate crystals. There is good overall agreement between the positions predicted using two alternative potential functions and those that have been observed by x‐ray diffraction. Detailed differences between the predictions for the two potential functions are discussed.