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Monte‐Carlo simulation of water solvent with biomolecules: Serines with reaction‐field correction
Author(s) -
Romano Silvano
Publication year - 1981
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.560200415
Subject(s) - zwitterion , monte carlo method , solvent , dielectric , molecule , chemical physics , chemistry , quantum monte carlo , biomolecule , physics , quantum , computational chemistry , statistical physics , materials science , nanotechnology , quantum mechanics , organic chemistry , mathematics , statistics
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.