Microscopic breakthrough in the molecular crowding effects promotethe functions of biomolecules

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Molecular crowding condition in the cytoplasm was modeled by osmolyte TMAO found in the cells of deep-sea fishes. Thermodynamic quantities (partial molar volume and transfer free energy) of the protein in crowding solution were calculated by Kirkwood-Buff (KB) theory using the atomic configurations of the solvent speciesgenerated by MD simulation. Furthermore, 3-dimensional distribution and dynamics of those quantities were revealed with uniquely developed space-time deconvolution techniques of the KB integrals. These data provided the microscopic picture of the molecular crowding effect.