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Monte-Carlo simulation of water solvent with biomolecules: Serines with reaction-field correction

✍ Scribed by Silvano Romano

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
252 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Along the lines of previous work [S. Romano and E. Clementi, Gazz. Chim. Ital. 108, 319 (1978); Int. J. Quantum Chem. 14, 839 (1978); 17, 1007 (1980)], we carried out Monte Carlo simulation on serine–water clusters (the neutral molecule and two conformers of the zwitterion) surrounded by an appropriate dielectric continuum simulating the bulk solvent. Results for clusters in vacuo and in the dielectric continuum were compared; similarities and differences could be qualitatively interpreted as produced by competition among different factors.

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