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Monte Carlo simulation of water solvent with biomolecules: Serine and the corresponding zwitterion
Author(s) -
Romano Silvano,
Clementi Enrico
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170515
Subject(s) - zwitterion , solvation , monte carlo method , molecule , chemistry , molecular dynamics , solvent , chemical physics , computational chemistry , conformational isomerism , biomolecule , statistical physics , physics , organic chemistry , biochemistry , statistics , mathematics
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.