Free energy calculation of molecular assemblies

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Materials consist of numerous molecules, and chemical reactions take place in these molecular assemblies. In this study, computer simulations have been performed in order to elucidate molecular behaviors of chemical reactions from a microscopic view. We focus on two chemical reactions : (1) solubilization, which is represented by a phenomenon that a detergent removes dirt, from a microscopic view, insertion of a solute molecule into a spherical micelle core, and (2) proton transfer reaction, which is a transfer of a nucleus of a hydrogen atom.