Fumio Hirata

发表

Massively parallel implementation of 3D‐RISM calculation with volumetric 3D‐FFT

Mitsuhisa Sato, Daisuke Takahashi, Hiroto Tadano, 2014, J. Comput. Chem..

New methodologies in computational nanoscience facilitated by the GRID computing environment

Fumio Hirata, 2005, 2005 International Conference on MEMS,NANO and Smart Systems.

Symmetry-breaking effects on photoinduced processes in solution

Fumio Hirata, Alan E. Johnson, Anne B. Myers, 1998, Photonics West.

Estimation of binding free energy based on the MM/3D-RISM method for the Pim1-ligand system

Fumio Hirata, Takeshi Haesegawa Masatake Sugita Takeshi Kikuchi, 2016 .

A Study on the Step Test

Fumio Hirata, 1973 .

Combination of molecular dynamics method and 3D‐RISM theory for conformational sampling of large flexible molecules in solution

Fumio Hirata, Tatsuhiko Miyata, F. Hirata, 2008, J. Comput. Chem..

Implementation of a macromolecular mechanics program on a cyber 205 supercomputer

Paul K. Weiner, Ronald M. Levy, Fumio Hirata, 1986, Comput. Chem..

Applications of the Theories to In-silico Drug Discovery

Fumio Hirata, 2020 .

Calculation of solvation free energy using RISM theory for peptide in salt solution

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1998, J. Comput. Chem..

A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions

Fumio Hirata, Norio Yoshida, N. Yoshida, 2006, J. Comput. Chem..

Placevent: An algorithm for prediction of explicit solvent atom distribution—Application to HIV‐1 protease and F‐ATP synthase

Fumio Hirata, Daniel J. Sindhikara, Norio Yoshida, 2012, J. Comput. Chem..

Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1997, J. Comput. Chem..

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

Fumio Hirata, Hirofumi Sato, Akihiro Morita, 1999 .

Solution of three‐dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace

Fumio Hirata, Andriy Kovalenko, S. Ten-no, 1999 .

The effects of solvent on the conformation and the collective motions of protein: normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum

Fumio Hirata, Akio Kitao, Nobuhiro Gō, 1991 .

Peptide Conformations in Alcohol and Water: Analyses by the Reference Interaction Site Model Theory

Masahiro Kinoshita, Fumio Hirata, F. Hirata, 2000 .

Theoretical study for partial molar volume of amino acids in aqueous solution: Implication of ideal fluctuation volume

Masahiro Kinoshita, Fumio Hirata, Takashi Imai, 2000 .

Calculation of solvation free energy using RISM theory for peptide in salt solution

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1998 .

Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution

Fumio Hirata, Seiichiro Ten-no, Shigeki Kato, 1994 .

Partial molar volume of proteins studied by the three-dimensional reference interaction site model theory.

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2005, The journal of physical chemistry. B.

Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids.

Fumio Hirata, F. Hirata, 1998 .

Structure of tert-Butyl Alcohol−Water Mixtures Studied by the RISM Theory

Fumio Hirata, Koji Yoshida, Andriy Kovalenko, 2002 .

Molecular Theory of Solvation

Fumio Hirata, F. Hirata, 2004 .

Theoretical analysis on changes in thermodynamic quantities upon protein folding: essential role of hydration.

Yuichi Harano, Masahiro Kinoshita, Fumio Hirata, 2007, The Journal of chemical physics.

A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations

Fumio Hirata, Seiichiro Ten-no, Shigeki Kato, 1993 .

Selective ion binding by protein probed with the statistical mechanical integral equation theory.

Norio Yoshida, Fumio Hirata, Saree Phongphanphanee, 2007, The journal of physical chemistry. B.

A theoretical analysis on hydration thermodynamics of proteins.

Yuichi Harano, Masahiro Kinoshita, Fumio Hirata, 2006, The Journal of chemical physics.

Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method

Fumio Hirata, Shigeyoshi Sakaki, Hirofumi Sato, 2004 .

Selective ion-binding by protein probed with the 3D-RISM theory.

Norio Yoshida, Fumio Hirata, Takashi Imai, 2006, Journal of the American Chemical Society.

First-Principle Determination of Peptide Conformations in Solvents: Combination of Monte Carlo Simulated Annealing and RISM Theory

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1998 .

Solvent penetration in photoactive yellow protein R52Q mutant: A theoretical study

Norio Yoshida, Fumio Hirata, Daniel J. Sindhikara, 2011 .

Solvation structure and stability of peptides in aqueous solutions analyzed by the reference interaction site model theory

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1997 .

Three-dimensional distribution function theory for the prediction of protein-ligand binding sites and affinities: application to the binding of noble gases to hen egg-white lysozyme in aqueous solution.

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2007, The journal of physical chemistry. B.

Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water

Fumio Hirata, Martin Yarmush, R. Levy, 1990 .

First-principles realization of a van der Waals–Maxwell theory for water

Fumio Hirata, Andriy Kovalenko, F. Hirata, 2001 .

Integral equations for molecular fluids based on the interaction site model: Density-functional formulation

Fumio Hirata, Takashi Imai, Tomonari Sumi, 2001 .

Microscopic description of a liquid–vapor interface by an inhomogeneous integral equation theory

Fumio Hirata, Andriy Kovalenko, Igor P. Omelyan, 2004 .

Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach

Fumio Hirata, Andriy Kovalenko, F. Hirata, 2000 .

Theory of Molecular Liquids

Fumio Hirata, F. Hirata, 2004 .

The potential of mean force of water and ions in aquaporin channels investigated by the 3D-RISM method

Norio Yoshida, Fumio Hirata, Saree Phongphanphanee, 2009 .

Revisiting the salt-induced conformational change of DNA with 3D-RISM theory.

Norio Yoshida, Fumio Hirata, Yutaka Maruyama, 2010, The journal of physical chemistry. B.

Analysis of biomolecular solvation sites by 3D-RISM theory.

Fumio Hirata, Daniel J. Sindhikara, Daniel J Sindhikara, 2013, The journal of physical chemistry. B.

Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids.

Norio Yoshida, Fumio Hirata, Andriy Kovalenko, 2009, The journal of physical chemistry. B.

Combination of the Replica-Exchange Monte Carlo Method and the Reference Interaction Site Model Theory for Simulating a Peptide Molecule in Aqueous Solution

Yuko Okamoto, Fumio Hirata, Ayori Mitsutake, 2004 .

Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution

Fumio Hirata, Andriy Kovalenko, Hirofumi Sato, 2000 .

Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1997 .

Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

Fumio Hirata, Hirofumi Sato, Shigeki Kato, 1996 .

Water molecules in a protein cavity detected by a statistical-mechanical theory.

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2005, Journal of the American Chemical Society.

Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density

Fumio Hirata, Hirofumi Sato, F. Hirata, 1999 .

An extended rism equation for molecular polar fluids

Fumio Hirata, Peter J. Rossky, P. Rossky, 1981 .

Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 2000 .

A density-functional theory for polymer liquids based on the interaction site model

Fumio Hirata, Tomonari Sumi, F. Hirata, 2003 .

Theoretical study of the cosolvent effect on the partial molar volume change of staphylococcal nuclease associated with pressure denaturation.

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2007, The journal of physical chemistry. B.

Theoretical study of CO escaping pathway in myoglobin with the 3D-RISM theory.

Norio Yoshida, Fumio Hirata, Takashi Imai, 2009, Journal of the American Chemical Society.

Modified Anderson Method for Accelerating 3D-RISM Calculations Using Graphics Processing Unit.

Fumio Hirata, Yutaka Maruyama, F. Hirata, 2012, Journal of chemical theory and computation.

Theoretical study for partial molar volume of amino acids and polypeptides by the three-dimensional reference interaction site model

Yuichi Harano, Masahiro Kinoshita, Fumio Hirata, 2001 .

Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

Fumio Hirata, Andriy Kovalenko, F. Hirata, 1999 .

Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations

Fumio Hirata, Andriy Kovalenko, F. Hirata, 2000 .

The interionic potential of mean force in a molecular polar solvent from an extended RISM equation

B. Montgomery Pettitt, Fumio Hirata, Peter J. Rossky, 1983 .

Molecular selectivity in aquaporin channels studied by the 3D-RISM theory.

Norio Yoshida, Fumio Hirata, Saree Phongphanphanee, 2010, The journal of physical chemistry. B.

A molecular theory of liquid interfaces.

Fumio Hirata, Andriy Kovalenko, F. Hirata, 2005, Physical chemistry chemical physics : PCCP.

Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design.

Fumio Hirata, Akinori Kidera, Andriy Kovalenko, 2009, Journal of the American Chemical Society.

TOWARDS A MOLECULAR THEORY FOR THE VAN DER WAALS–MAXWELL DESCRIPTION OF FLUID PHASE TRANSITIONS

Fumio Hirata, Andriy Kovalenko, F. Hirata, 2002 .

Proton transport through the influenza A M2 channel: three-dimensional reference interaction site model study.

Thanyada Rungrotmongkol, Supot Hannongbua, Norio Yoshida, 2010, Journal of the American Chemical Society.

Application of an extended RISM equation to dipolar and quadrupolar fluids

B. Montgomery Pettitt, Fumio Hirata, Peter J. Rossky, 1982 .

The statistical-mechanics study for the distribution of water molecules in aquaporin

Norio Yoshida, Fumio Hirata, N. Yoshida, 2007 .

Systematic docking study of the carbohydrate binding module protein of Cel7A with the cellulose Ialpha crystal model.

Fumio Hirata, Yuya Tsutsumi, T. Yui, 2010, The journal of physical chemistry. B.

Analysis on conformational stability of C-peptide of ribonuclease A in water using the reference interaction site model theory and Monte Carlo simulated annealing

Yuko Okamoto, Masahiro Kinoshita, Fumio Hirata, 1999 .

Theoretical study of the partial molar volume change associated with the pressure‐induced structural transition of ubiquitin

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2007, Protein science : a publication of the Protein Society.

Theoretical study of salt effects on the Diels-Alder reaction of cyclopentadiene with methyl vinyl ketone using RISM-SCF theory.

Norio Yoshida, Fumio Hirata, N. Yoshida, 2013, The journal of physical chemistry. B.

Locating missing water molecules in protein cavities by the three‐dimensional reference interaction site model theory of molecular solvation

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2006, Proteins.

Theoretical study for water structure at highly ordered surface: Effect of surface structure

Fumio Hirata, F. Hirata, Ryo Akiyama, 1998 .

Cavity as a source of conformational fluctuation and high-energy state: high-pressure NMR study of a cavity-enlarged mutant of T4 lysozyme.

Fumio Hirata, Daniel J. Sindhikara, Frans A A Mulder, 2014, Biophysical journal.

Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interaction-site model-self-consistent-field theory.

Norio Yoshida, Fumio Hirata, N. Yoshida, 2013, The Journal of chemical physics.

SOLVENT EFFECT ON ACIDITY : A HYBRID APPROACH BASED ON THE RISM AND THE HARTREE-FOCK EQUATIONS

Masaaki Kawata, Fumio Hirata, Seiichiro Ten-no, 1996 .

Molecular recognition explored by a statistical-mechanics theory of liquids.

Norio Yoshida, Fumio Hirata, Saree Phongphanphanee, 2011, Current pharmaceutical design.

Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method

Fumio Hirata, Andriy Kovalenko, F. Hirata, 2000 .

Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: A Study by the Three-Dimensional Reference Interaction Site Model

Fumio Hirata, F. Hirata, Andriy Kovalenko† and, 1999 .

Solvation thermodynamics of protein studied by the 3D-RISM theory

Fumio Hirata, Andriy Kovalenko, Takashi Imai, 2004 .