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Hydrophobic effect in biological associates: A Monte Carlo simulation of caffeine molecules stacking
Author(s) -
Danilov Victor I.,
Shestopalova Anna V.
Publication year - 1989
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.560350105
Subject(s) - stacking , caffeine , monte carlo method , molecule , dimer , chemistry , computational chemistry , chemical physics , crystallography , organic chemistry , medicine , statistics , mathematics , endocrinology
Results of a Monte Carlo simulation of the hydration of caffeine (1,3,7‐trimethyl‐2,6‐dioxipurine) and three different configurations of its stacked dimer are presented. Simulations were performed in a cluster approximation; the system contained 200 water molecules. The nature of the stabilization of caffeine stacking associates in water was considered. A hydrophobic behavior of methyl groups during association of caffeine molecules in water is shown. Results of the simulation of caffeine hydration are compared with experimental data from the study of the system of caffeine–water.