14 Result(s)

Chapter

Statistical Mechanical Integral Equation Approach to Reveal the Solvation Effect on Hydrolysis Free Energy of ATP and Its Analogue

Investigations of the hydrolysis reactions of adenosine triphosphate (ATP) and pyrophosphate in solution by the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory are...

Norio Yoshida, Fumio Hirata in The Role of Water in ATP Hydrolysis Energy… (2018)

Chapter

Theory of Molecular Recognition and Structural Fluctuation of Biomolecules

In this chapter, we present a theoretical treatment on the molecular recognition, one of elementary processes of life phenomena, based on the 3D-RISM/RISM theory. The theory has been applied successfully to a ...

Fumio Hirata, Norio Yoshida, Bongsoo Kim in Molecular Science of Fluctuations Toward B… (2016)

Chapter

Water Turns the “Non-biological” Fluctuation of Protein into “Biological” One

Structural fluctuation of protein is not just an mechanical “oscillation,” but an event induced by an interplay of mechanical and thermodynamic processes in which water plays crucial role. The chapter is devoted ...

Fumio Hirata in High Pressure Bioscience (2015)

Article

Electrolytes in biomolecular systems studied with the 3D-RISM/RISM theory

We reviewed our recent studies on the molecular recognition and stability of biomolecules in aqueous solutions, which have been carried out based on the statistical mechanics of molecular liquids, or the 3D-RI...

Yutaka Maruyama, Norio Yoshida, Fumio Hirata in Interdisciplinary Sciences: Computational … (2011)

Article

Molecular thermodynamics of trifluoroethanol-induced helix formation: analysis of the solvation structure and free energy by the 3D-RISM theory

It has been shown that trifluoroethanol (TFE) induces helical structure in peptides and proteins. The molecular mechanism is, however, still not completely elucidated. In this study, the TFE effects on the sol...

Takashi Imai, Andriy Kovalenko, Fumio Hirata… in Interdisciplinary Sciences: Computational … (2009)

Chapter

A Molecular Theory of Solutions at Liquid Interfaces

Andriy Kovalenko, Fumio Hirata in Interfacial Nanochemistry (2005)

Article

Solute Dependence of Polar Solvation Dynamics Studied by RISM/Mode-Coupling Theory

We apply the combination of the reference interaction-site model (RISM) theory and mode-coupling theory (MCT) for the description of solvation dynamics in acetonitrile. The RISM theory is used for the static f...

Katsura Nishiyama, Tsuyoshi Yamaguchi, Fumio Hirata… in Journal of Solution Chemistry (2004)

Chapter

Theory of Molecular Liquids

Fumio Hirata in Molecular Theory of Solvation (2003)

Chapter

Ab Initio Theoretical Study of Water: Extension to Extreme Conditions

The electronic, liquid structure of water and its thermodynamic properties including the ionic product (pK _w) are studied over a wide range of temperatures and densities based on ab initio molecular...

Fumio Hirata, Hirofumi Sato in Biological Systems Under Extreme Conditions (2002)

Article

RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution

The free-energy profile for the Menshutkin-type reaction NH₃ + CH₃Cl → NH₃CH₃ ⁺ + Cl⁻ in aqueous solution is studied using the RISM-SCF method. The effect of electron correlation on the free-energy profile is es...

Kazunari Naka, Hirofumi Sato, Akihiro Morita… in Theoretical Chemistry Accounts (1999)

Article

Surrogate Hamiltonian description of solvation dynamics. Site number density and polarization charge density formulations

We explore a recently developed theory of solvation dynamics that analyzes the molecular response of the solvent to a sudden change of the charge distribution of a solute particle immersed in it. We derive an ...

Harold L. Friedman, Fernando O. Raineri, Fumio Hirata… in Journal of Statistical Physics (1995)