Exploring Life Phenomena with Statistical Mechanics of Molecular Liquids
Auteur : Hirata Fumio
In a living body, a variety of molecules are working in a concerted manner to maintain its life, and to carry forward the genetic information from generation to generation. A key word to understand such processes is "water," which plays an essential role in life phenomena. This book sheds light on life phenomena, which are woven by biomolecules as warp and water as weft, by means of statistical mechanics of molecular liquids, the RISM and 3D-RISM theories, both in equilibrium and non-equilibrium. A considerable number of pages are devoted to basics of mathematics and physics, so that students who have not majored in physics may be able to study the book by themselves. The book will also be helpful to those scientists seeking better tools for the computer-aided-drug-discovery.
- Explains basics of the statistical mechanics of molecular liquids, or RISM and 3D-RISM theories, and its application to water.
- Provides outline of the generalized Langevin theory and the linear response theory, and its application to dynamics of water.
- Applies the theories to functions of biomolecular systems.
- Applies the theories to the computer aided drug design.
- Provides a perspective for future development of the method.
General Introduction. Fundamentals: Basic Concepts Related to Statistical Mechanics. Statistical Mechanics of Liquid and Solutions. Dynamics of Liquids and Solutions. Theory of Biomolecular Solvation and Molecular Recognition. Structural Fluctuation and Dynamics of Protein in Aqueous Solutions. Applications of the Theories to In-silico Drug Discovery. References. Epilogue.
Fumio Hirata has completed his PhD from Hokkaido University and postdoctoral studies from State University of New York, University of Texas, and Rutgers University. He was an associate professor in Kyoto University, and a professor in Institute for Molecular Science (IMS). He is currently a fellow of Toyota Riken (Toyota Physical and Chemical Institute), and a professor emeritus of IMS. He has published more than 200 papers in reputed journals, and authored and edited several books, including Molecular Theory of Solvation (Kluwer, 2013).
Date de parution : 09-2021
17.8x25.4 cm
Date de parution : 02-2020
17.8x25.4 cm
Thèmes d’Exploring Life Phenomena with Statistical Mechanics of... :
Mots-clés :
American Chemical Society; Binding Free Energy; water; aqueous solutions; electrolyte solutions; Formylglycinamide Ribonucleotide Amidotransferase; protein; mutants; DNA; biopolymers; ion channel; signal transducer; enzyme; Distribution Function; RISM; 3D-RISM; generalized Langevin theory; linear response theory; Solvation Free Energy; molecular recognition; hydration; solvation; desolvation; free energy; chemical potential; partial molar volume; fluctuation; dynamics; binding affinity; Desolvation Free Energy; In-silico drug design; computer-aided drug design; pharmaceutical drug design; WaterMap; SolutionMap; drug discovery; Sf Region; 3D-RISM theories; Pim-1 Kinase; molecular recognition theory; Gaff Force Field; molecular liquids; GLE; biomolecular solvation theory; Main Chain Oxygen; statistical mechanics; Space Time Correlation Function; Time Correlation Function; Liouville Equation; Canonical Partition Function; Reaction Free Energy; Hydronium Ion; Ensemble Average; Linear Response Theory; PMV; NPT Ensemble; Liouville Operator; Free Energy Profile; M2 Channel; Spatial Distribution Function