There are two physicochemical processes which are essential for living bodies to maintain their life: �self-organization� and �molecular recognition.�  Protein folding and formation of cell-membrane are typical examples of the former process, in which biomolecules have to overcome the entropy barrier to organize themselves into some characteristic structure. On the other hand, a molecular recognition process concerns whenever a biomolecule performs its function as a �molecular-machine.� For examples, in order for the enzymatic reaction to occur, substrate molecules should be accommodated first by the protein in its reaction pocket to form so-called an enzyme�substrate (ES) complex. The two processes may not proceed spontaneously if biomolecules and ligand molecules are exisiting by themselves in �vacuum,� because those are not in favor with respect to entropy. For instance, the protein folding is a process in which a protein folds into a native conformation, the state of least entropy, from the random coil, the state of largest entropy. Then, why do those processes occur spontaneously in our body? It is because there is always �aqueous solution� in the real environment of a living body.   We have been developing a statistical mechanics theory called '3D-RISM/RISM' for past few decades, which has proven itself to be capable of handling such processes stated above in biosystems. [1] The latest development of the theory has brought the structural fluctuation of biomlecules within scope of the science, which plays a crucial role in any biological activities. [2]   In the talk, I will provide a brief review of our study on biomolecular processes in solution based on the 3D-RISM/RISM theory, and address the new holizon in the statistical mechanics of solution.References [1] N. Yoshida, T. Imai, S. Phongphanphanee, A. Kovalenko, F. Hirata, J. Phys. Chem.B, 113, 873 (2009).

Structure, fluctuation, and function of biomolecules in solution explored by the 3D-RISM/RISM theory

248th National Meeting (2014)

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