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A consistent empirical potential for water–protein interactions

✍ Scribed by Jan Hermans; Herman J. C. Berendsen; Wilfred F. Van Gunsteren; Johan P. M. Postma

Publisher
Wiley (John Wiley & Sons)
Year
1984
Tongue
English
Weight
275 KB
Volume
23
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

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.

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