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Monte Carlo simulation of water solvent with biomolecules: Serine and the corresponding zwitterion

✍ Scribed by Silvano Romano; Enrico Clementi

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
809 KB
Volume
17
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Monte Carlo simulation results are reported for clusters consisting of 250 water molecules surrounding serine, both in the neutral form and in two zwitterionic conformers (in order to gain some insight into conformational effects). Calculations were carried out at 300 K and using two‐body potentials obtained by means of quantum‐mechanical calculations. The spatial dependence of the average interaction energies was investigated. The solvation structure was investigated by means of radial distribution functions and probability density maps, which showed a few water molecules directly solvating the hydrophilic groups and, beyond them, a more or less rich and complex hydrogen‐bonded network of solvent molecules.

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