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This book describes molecular processes taking place in living cells, in which water or solvation play essential roles. The molecular processes include conformational stability, fluctuation, relaxation, self-organization, molecular recognition, and chemical reactions. In all those processes, so-called solvation free-energy, and its first and second derivatives with respect to the atomic coordinates of biomolecules play key roles. Such derivatives of the free energy may not be calculated by any method of molecular simulation, because the calculation requires an analytical formula of the solvation free energy as a function of the atomic coordinates of a biomolecule. In this book, the theory is applied to analyze phenomena closely related to the conformational and density fluctuation of biomolecular systems, including the entropy and spectroscopy of both biomolecules and solvents. The theory is further developed to give microscopic expressions to the well-regarded phenomenological theories of chemical reactions, including the Michaelis Menten theory of the enzymatic reaction, and the theory of the electron-transfer reaction by R. Marcus. Also clarified in the book is physical basis of Anfinsen s hypothesis concerning the protein folding. This book is beneficial for graduate students and researchers in the field of life science and technology, especially for those studying pharmaceutical design and biomimetic technology such as artificial enzymes.
Sommario
Introduction.- Phenomenological description.- Statistical mechanics of molecular liquids.- Irreversible statistical mechanics of molecular liquids.- Conformational and density fluctuation in biomolecular system.- Chemical reactions of biomolecules in solutions.- Transitions among equilibrium states driven by fluctuations.
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Dr. Fumio Hirata received his D.Sc. from Hokkaido University in 1977. His research interest includes the statistical mechanics of aqueous solutions, equilibrium, and non-equilibrium, including those of biomolecules. He is the author of the book "Exploring life phenomena with statistical mechanics of molecular liquids", and the editor as well as an author of the book "Molecular Theory of Solvation". He is known as an original investigator to propose physicochemical theories related to solvation, including XRISM, SSSV, RISM-SCF, 3D-RISM, and Kim-Hirata theories, which have given a deep impact on the field of science. The computational programs of those theories have been installed in popular soft wares in the corresponding field, such as AMBER, to serve for academic as well as industrial investigations.
