Hydrophobic effect in biological associates: A Monte Carlo simulation of caffeine molecules stacking

Abstract

Abstract 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.