Novel approach to obtain enzymatic reaction mechanisms on the free energy surface

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Most of the reactions can be observed in the molecular assembly such as liquid or biological systems. In order to design new functional molecules, the theoretical investigations are necessary to explore hidden inter-molecular interactions. In this research, new theoretical approaches and a computational program have been developed. Reasonable charge polarization of the molecules can be evaluated very quickly compared to the expensive quantum mechanical calculation. Using our techniques, the optimized reaction path in the molecular assemble can be obtained, and the impressive future development of the functional molecular design are provided.