Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

Article Abstract:

Effective quantum mechanical/molecular mechanical (QM/MM) methods were studied in order to understand vectorial proton transport in biomolecular ion pumps. It was found that quantitative energetics and new mechanistic insights can be obtained for complex processes that involve the ionization and transfer of protons in water and the enzyme carbonic anhydrase and the fluctuations of water molecules peripheral to the water wire were found to make larger impact on the proton transfer energetics.

Analysis, Density functionals, Density functional theory, Hydrolysis, Biochemical templates

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Interactions between phosphate and water in solution: A natural bond orbital based analysis in a QM/MM framework

Article Abstract:

The interaction between mono-methyl phosphate-ester (MMP) and its solvation environment in a combined quantum mechanical /molecular mechanical (QM/MM) framework is analyzed. The significant charge transfer between MMP and adjacent water molecules is observed.

Phosphates, Water, Chemical properties, Report

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