# Fumio Hirata

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Chemistry

## Fumio Hirata's Degrees

- PhD Chemistry University of Tokyo
- Masters Chemistry University of Tokyo
- Bachelors Chemistry University of Tokyo

## Why Is Fumio Hirata Influential?

(Suggest an Edit or Addition)## Fumio Hirata's Published Works

### Published Works

- Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model (1999) (517)
- An extended rism equation for molecular polar fluids (1981) (426)
- 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 (1991) (347)
- Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach (1998) (324)
- Application of an extended RISM equation to dipolar and quadrupolar fluids (1982) (243)
- Molecular Theory of Solvation (2004) (236)
- Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution (1994) (230)
- Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach (2000) (214)
- The interionic potential of mean force in a molecular polar solvent from an extended RISM equation (1983) (209)
- Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution (1996) (182)
- Effect of solvent on collective motions in globular protein. (1993) (171)
- 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 (1999) (167)
- A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations (1993) (165)
- Potential of Mean Force between Two Molecular Ions in a Polar Molecular Solvent: A Study by the Three-Dimensional Reference Interaction Site Model (1999) (164)
- Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method (2000) (138)
- A theoretical analysis on hydration thermodynamics of proteins. (2006) (131)
- A molecular theory of solvation dynamics (1994) (127)
- Placevent: An algorithm for prediction of explicit solvent atom distribution—Application to HIV‐1 protease and F‐ATP synthase (2012) (125)
- Water molecules in a protein cavity detected by a statistical-mechanical theory. (2005) (115)
- Structure of tert-Butyl Alcohol−Water Mixtures Studied by the RISM Theory (2002) (106)
- 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 (2000) (103)
- Molecular recognition in biomolecules studied by statistical-mechanical integral-equation theory of liquids. (2009) (98)
- Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design. (2009) (94)
- Locating missing water molecules in protein cavities by the three‐dimensional reference interaction site model theory of molecular solvation (2006) (86)
- Selective ion-binding by protein probed with the 3D-RISM theory. (2006) (84)
- Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution (2000) (83)
- Theory of Molecular Liquids (2004) (75)
- Theoretical study for partial molar volume of amino acids and polypeptides by the three-dimensional reference interaction site model (2001) (75)
- Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water (1990) (75)
- Theoretical analysis on changes in thermodynamic quantities upon protein folding: essential role of hydration. (2007) (73)
- Theoretical study for partial molar volume of amino acids in aqueous solution: Implication of ideal fluctuation volume (2000) (73)
- Ion Hydration: Thermodynamic and Structural Analysis with an Integral Equation Theory of Liquids (1997) (71)
- First-principles realization of a van der Waals–Maxwell theory for water (2001) (71)
- Solvation thermodynamics of protein studied by the 3D-RISM theory (2004) (70)
- First-Principle Determination of Peptide Conformations in Solvents: Combination of Monte Carlo Simulated Annealing and RISM Theory (1998) (63)
- Analysis of salt effects on solubility of noble gases in water using the reference interaction site model theory (1997) (60)
- Combination of molecular dynamics method and 3D‐RISM theory for conformational sampling of large flexible molecules in solution (2008) (60)
- A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions (2006) (56)
- Analysis of biomolecular solvation sites by 3D-RISM theory. (2013) (55)
- Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids. (1998) (53)
- On the proton exclusion of aquaporins: a statistical mechanics study. (2008) (52)
- Viewing the born model for ion hydration through a microscope (1988) (52)
- Theoretical study of CO escaping pathway in myoglobin with the 3D-RISM theory. (2009) (51)
- Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density (1999) (49)
- A realization of ‘‘V structure’’ in liquid water (1981) (47)
- Thermodynamic analysis of the solvent effect on tautomerization of acetylacetone: An ab initio approach (1999) (47)
- Partial molar volume of proteins studied by the three-dimensional reference interaction site model theory. (2005) (46)
- Solvation structure and stability of peptides in aqueous solutions analyzed by the reference interaction site model theory (1997) (45)
- Theoretical study of the partial molar volume change associated with the pressure‐induced structural transition of ubiquitin (2007) (45)
- Theoretical study for volume changes associated with the helix-coil transition of peptides. (2001) (45)
- Molar Volume of Ions (1973) (43)
- Surrogate Hamiltonian description of solvation dynamics. Site number density and polarization charge density formulations (1995) (42)
- Application of the reference interaction site model theory to analysis on surface‐induced structure of water (1996) (42)
- Selective ion binding by protein probed with the statistical mechanical integral equation theory. (2007) (41)
- Molecular theory of an electrochemical double layer in a nanoporous carbon supercapacitor (2003) (41)
- Functionality mapping on internal surfaces of multidrug transporter AcrB based on molecular theory of solvation: implications for drug efflux pathway. (2011) (41)
- 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. (2007) (40)
- Analysis on conformational stability of C-peptide of ribonuclease A in water using the reference interaction site model theory and Monte Carlo simulated annealing (1999) (40)
- Theoretical Study of the Solvent Effect on Triiodide Ion in Solutions (1998) (40)
- Proton transport through the influenza A M2 channel: three-dimensional reference interaction site model study. (2010) (38)
- Ultrasonic Study of Solute-Solvent Interaction in Aqueous Solutions of Tetraalkylammonium Salts (1972) (38)
- Theoretical study for water structure at highly ordered surface: Effect of surface structure (1998) (38)
- Dynamics of ions in liquid water: An interaction-site-model description (1999) (38)
- Modified Anderson Method for Accelerating 3D-RISM Calculations Using Graphics Processing Unit. (2012) (37)
- TOWARDS A MOLECULAR THEORY FOR THE VAN DER WAALS–MAXWELL DESCRIPTION OF FLUID PHASE TRANSITIONS (2002) (37)
- An integral equation theory for inhomogeneous molecular fluids: the reference interaction site model approach. (2008) (37)
- A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory. (2011) (36)
- Interaction‐site representation of the Smoluchowski–Vlasov equation: The space–time correlation functions in a molecular liquid (1992) (36)
- Mode-coupling theory for molecular liquids based on the interaction-site model (1998) (36)
- A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups (2001) (35)
- Dynamics of solvated ion in polar liquids: An interaction-site-model description (1998) (35)
- A molecular theory of liquid interfaces. (2005) (34)
- Peptide Conformations in Alcohol and Water: Analyses by the Reference Interaction Site Model Theory (2000) (34)
- The electronic-structure theory of a large-molecular system in solution: Application to the intercalation of proflavine with solvated DNA (2011) (33)
- A 3D‐RISM/RISM study of the oseltamivir binding efficiency with the wild‐type and resistance‐associated mutant forms of the viral influenza B neuraminidase (2016) (33)
- Partial Molar Volume and Compressibility of Alkali−Halide Ions in Aqueous Solution: Hydration Shell Analysis with an Integral Equation Theory of Molecular Liquids (2002) (33)
- Hydrophobic effects on partial molar volume. (2005) (33)
- Systematic docking study of the carbohydrate binding module protein of Cel7A with the cellulose Ialpha crystal model. (2010) (33)
- Solvent Effects on a Diels−Alder Reaction in Supercritical Water: RISM-SCF Study (2000) (32)
- A COLLECTIVE MOTION DESCRIPTION OF THE 310-/ALPHA -HELIX TRANSITION : IMPLICATIONS FOR A NATURAL REACTION COORDINATE (1994) (32)
- Cavity as a source of conformational fluctuation and high-energy state: high-pressure NMR study of a cavity-enlarged mutant of T4 lysozyme. (2014) (32)
- RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution (1999) (32)
- Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution (2000) (31)
- Massively parallel implementation of 3D‐RISM calculation with volumetric 3D‐FFT (2014) (31)
- Effects of Solvent on the Conformation and the Collective Motions of a Protein. 3. Free Energy Analysis by the Extended RISM Theory (1993) (31)
- Free energy calculation using molecular dynamics simulation combined with the three dimensional reference interaction site model theory. I. Free energy perturbation and thermodynamic integration along a coupling parameter. (2010) (31)
- Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm (1997) (31)
- Calculation of solvation free energy using RISM theory for peptide in salt solution (1998) (31)
- Compressibility of tert-Butyl Alcohol-Water Mixtures: The Rism Theory (2003) (30)
- INTERACTION-SITE-MODEL DESCRIPTION OF COLLECTIVE EXCITATIONS IN CLASSICAL MOLECULAR FLUIDS (1998) (30)
- Molecular Theory for the Nonequilibrium Free Energy Profile in Electron Transfer Reaction (1995) (30)
- Determination of Protein Structures in Solution Using Nmr Data and Impact (1988) (30)
- 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 (1999) (28)
- Structure of electrolyte solutions sorbed in carbon nanospaces, studied by the replica RISM theory. (2007) (28)
- Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution (2000) (28)
- Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach (1999) (27)
- Theoretical study of the molecular motion of liquid water under high pressure (2003) (27)
- Hydration structure and stability of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method (2000) (27)
- NMR relaxation study of Li+–Ni2+ interaction in aqueous solution (1980) (27)
- Structural fluctuation of protein in water around its native state: a new statistical mechanics formulation. (2012) (26)
- Ionic association in methanol and related solvents: an extended RISM analysis (1987) (26)
- Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution: Ab Initio RISM-SCF Study† (2002) (26)
- TIME-CORRELATION FUNCTIONS IN MOLECULAR LIQUIDS STUDIED BY THE MODE-COUPLING THEORY BASED ON THE INTERACTION-SITE MODEL (1998) (26)
- Ab Initio Study on Molecular and Thermodynamic Properties of Water: A Theoretical Prediction of pKw over a Wide Range of Temperature and Density (1999) (26)
- Ab initio study of water: self-consistent determination of electronic structure and liquid state properties (1997) (26)
- Revisiting the salt-induced conformational change of DNA with 3D-RISM theory. (2010) (25)
- Revisiting the Acid−Base Equilibrium in Aqueous Solutions of Hydrogen Halides: Study by the ab Initio Electronic Structure Theory Combined with the Statistical Mechanics of Molecular Liquids (1999) (25)
- Combination of the Replica-Exchange Monte Carlo Method and the Reference Interaction Site Model Theory for Simulating a Peptide Molecule in Aqueous Solution (2004) (25)
- Molecular selectivity in aquaporin channels studied by the 3D-RISM theory. (2010) (24)
- Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics (1996) (24)
- Salt-induced conformational changes in DNA: analysis using the polymer RISM theory (1989) (23)
- Interaction-site model description of the reorientational relaxation of molecular liquids: Incorporation of the interaxial coupling into the site–site generalized Langevin/mode-coupling theory (2002) (23)
- Solvent and salt effects on structural stability of human telomere. (2011) (23)
- Improvement of the reference interaction site model theory for calculating the partial molar volume of amino acids and polypeptides (2001) (23)
- Nonlinear electrical potential fluctuations of solvent around solutes: An integral equation study (1997) (22)
- Salt Effect on Stability and Solvation Structure of Peptide: An Integral Equation Study. (2000) (22)
- Effects of solvent on the conformation and the collective motions of a protein. II: Structure of hydration in melittin (1993) (22)
- Theoretical Study for Autoionization of Liquid Water: Temperature Dependence of the Ionic Product (pKw) (1998) (21)
- Enthalpy and Entropy Decomposition of Free-Energy Changes for Side-Chain Conformations of Aspartic Acid and Asparagine in Acidic, Neutral, and Basic Aqueous Solutions (2002) (21)
- Theoretical study of temperature and solvent dependence of the free-energy surface of the intramolecular electron-transfer based on the RISM-SCF theory: application to the 1,3-dinitrobenzene radical anion in acetonitrile and methanol. (2008) (21)
- Extended scaled particle theory for dilute solutions of arbitrary shaped solutes. An application to solvation free energies of hydrocarbons (1993) (21)
- Site–site mode-coupling theory for the shear viscosity of molecular liquids (2001) (21)
- Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method (2004) (19)
- Theoretical study of volume changes associated with the helix–coil transition of an alanine‐rich peptide in aqueous solution (2005) (19)
- Hydration structure, thermodynamics, and functions of protein studied by the 3D-RISM theory (2006) (19)
- Structural fluctuation of proteins induced by thermodynamic perturbation. (2015) (19)
- Temperature Dependence of the Stability of a Hydrated Electron: An Integral Equation Study (1994) (19)
- SOLVENT EFFECT ON ACIDITY : A HYBRID APPROACH BASED ON THE RISM AND THE HARTREE-FOCK EQUATIONS (1996) (19)
- An interaction-site representation of the dynamic structure factor of liquid and the solvation dynamics (1995) (18)
- The syn-/ anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method 1 Dedicated to Professor Keiji Morokuma in celebration of his 65th birthday. 1 (1999) (18)
- Theoretical study of the cosolvent effect on the partial molar volume change of staphylococcal nuclease associated with pressure denaturation. (2007) (17)
- A new RISM integral equation for solvated polymers (1987) (17)
- Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: autoionization processes. (2006) (17)
- Comparison of DNA hydration patterns obtained using two distinct computational methods, molecular dynamics simulation and three-dimensional reference interaction site model theory. (2008) (17)
- Liquid structure at metal oxide-water interface: accuracy of a three-dimensional RISM methodology (2000) (17)
- Free energy calculation using molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. II. Thermodynamic integration along a spatial reaction coordinate. (2011) (17)
- Theoretical study of volume changes accompanying xenon-lysozyme binding: implications for the molecular mechanism of pressure reversal of anesthesia. (2006) (17)
- Integral equations for molecular fluids based on the interaction site model: Density-functional formulation (2001) (16)
- The Computation of the Thermodynamic Properties of Aqueous Electrolyte Solutions by Means of the Perturbation Theory of Fluids (1975) (16)
- Theoretical characterization of the "ridge" in the supercritical region in the fluid phase diagram of water. (2014) (16)
- Irregular Order in Basicities of Methylamines in Aqueous Solution: A RISM-SCF Study (1995) (16)
- Predicting the Binding Mode of 2-Hydroxypropyl-β-cyclodextrin to Cholesterol by Means of the MD Simulation and the 3D-RISM-KH Theory. (2018) (16)
- Solute-structure dependence of solvation dynamics studied by reference interaction-site model theory (2003) (16)
- Interaction-site-model description of collective excitations in liquid water. I: Theoretical study (1999) (16)
- Superexchange Electron Tunneling Mediated by Solvent Molecules: Pulsed Electron Paramagnetic Resonance Study on Electronic Coupling in Solvent-Separated Radical Ion Pairs† (2004) (16)
- Elucidating the Molecular Origin of Hydrolysis Energy of Pyrophosphate in Water. (2012) (16)
- Site-site memory equation approach in study of density/pressure dependence of translational diffusion coefficient and rotational relaxation time of polar molecular solutions: acetonitrile in water, methanol in water, and methanol in acetonitrile. (2005) (15)
- Predicting the binding free energy of the inclusion process of 2-hydroxypropyl-β-cyclodextrin and small molecules by means of the MM/3D-RISM method (2016) (15)
- Dielectric relaxation spectrum of water studied by the site—site generalized Langevin/modified mode-coupling theory (2003) (15)
- A theoretical study on a Diels Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals (2000) (15)
- Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization (2003) (14)
- Relaxation of average energy and rearrangement of solvent shells in various polar solvents in connection with solvation dynamics: studied by RISM theory (2000) (14)
- Solvation free energies of non-polar and polar solutes reproduced by a combination of extended scaled particle theory and the Poisson-Boltzmann equation (1995) (14)
- Effect of Sodium Pyrophosphate on Gelling Property and Cross-Linking of Myosin Heavy Chain in Setting-Heating Gel from Walleye Pollack Surimi. (1996) (14)
- Mode-coupling analysis of the translational and rotational diffusion of polar liquids; acetonitrile and water (2004) (14)
- The potential of mean force of water and ions in aquaporin channels investigated by the 3D-RISM method (2009) (13)
- Solvent effects on conformational stability of peptides: RISM analyses (2001) (13)
- Molecular Theories of Partial Molar Volume (1998) (13)
- Distinct configurations of cations and water in the selectivity filter of the KcsA potassium channel probed by 3D-RISM theory (2014) (13)
- The statistical-mechanics study for the distribution of water molecules in aquaporin (2007) (13)
- Microscopic description of a liquid–vapor interface by an inhomogeneous integral equation theory (2004) (13)
- Partial molar volume and compressibility of a molecule with internal degrees of freedom (2003) (13)
- A density-functional theory for polymer liquids based on the interaction site model (2003) (12)
- Criticality of a liquid-vapor interface from an inhomogeneous integral equation theory. (2005) (12)
- Perspective: Structural fluctuation of protein and Anfinsen's thermodynamic hypothesis. (2018) (12)
- Studies on Development of Highly Nutritional Fish Meat for Foodstuff-IX. Recovery of Fish Oil from the Manufacturing Process of Highly Nutritional Fish Meat for Foodstuffs from Sardine. (1993) (12)
- Determination of the formylglycinamide ribonucleotide amidotransferase ammonia pathway by combining 3D-RISM theory with experiment. (2015) (12)
- A new protocol for predicting the ligand binding site and mode based on the 3D-RISM/KH theory. (2020) (11)
- Exploring Life Phenomena with Statistical Mechanics of Molecular Liquids (2020) (11)
- Probing “ambivalent” snug-fit sites in the KcsA potassium channel using three-dimensional reference interaction site model (3D-RISM) theory (2014) (11)
- Probing cations recognized by a crown ether with the 3D-RISM theory (2007) (11)
- Solvation dynamics in polar solvents studied by means of RISM/mode-coupling theory. (2009) (11)
- Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interaction-site model-self-consistent-field theory. (2013) (10)
- Statistical mechanical calculation of the radial distribution function for a water-like fluid. (1977) (10)
- INTERACTION-SITE-MODEL DESCRIPTION OF COLLECTIVE EXCITATIONS IN LIQUID WATER. II : COMPARISON WITH SIMULATION RESULTS (1999) (10)
- Pressure dependence of diffusion coefficient and orientational relaxation time for acetonitrile and methanol in water: RISM/mode-coupling study (2005) (10)
- Conformational equilibrium of 1,2-dichloroethane in water: comparison of PCM and RISM-SCF methods. (2006) (10)
- Theoretical Study on Electronic and Solvent Reorganization Associated with a Charging Process of Organic Compounds. 2. A New Decomposition Procedure into Electrostatic and Nonelectrostatic Responses (2004) (10)
- Electrolytes in biomolecular systems studied with the 3D-RISM/RISM theory (2011) (10)
- Self-consistent, Kohn-Sham DFT and three-dimensional RISM description of a metal-molecular liquid interface (2001) (10)
- Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories (2001) (10)
- Free energy profiles of electron transfer at water–electrode interface studied by the reference interaction site model theory (1999) (10)
- Average energy relaxation and rearrangement of solute-solvent radial distribution function in solvation dynamics: A connection between spectroscopic results and RISM theory (2001) (9)
- Study of anomalous mobility of polar molecular solutions by means of the site-site memory equation formalism (2006) (9)
- Translational diffusion and reorientational relaxation of water analyzed by site–site generalized Langevin theory (2002) (9)
- The effects of solvent on the conformation and the collective motions of protein (1993) (9)
- Conformational equilibria in liquids consisting of small chain molecules (2006) (9)
- NMR chemical shifts in solution: a RISM-SCF approach (2000) (9)
- Theoretical study of salt effects on the Diels-Alder reaction of cyclopentadiene with methyl vinyl ketone using RISM-SCF theory. (2013) (9)
- Molecular Theory of Solvent Effect on Keto−Enol Tautomers of Formamide in Aprotic Solvents: RISM-SCF Approach (1998) (8)
- Importance of Acoustic Solvent Mode and Solute‐Solvent Radial Distribution Functions in Solvation Dynamics: Studied by RISM Theory (2000) (8)
- Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids (2001) (8)
- A quantum solute-solvent interaction using spectral representation technique applied to the electronic structure theory in solution (2003) (8)
- The solvent effect on the acidities of haloacetic acids in aqueous solution. A RISM-SCF study (1995) (8)
- Differential mode of cholesterol inclusion with 2‐hydroxypropyl‐cyclodextrins increases safety margin in treatment of Niemann‐Pick disease type C (2021) (8)
- Manufacture of highly nutritional fish meat for food stuff from sardines. (1989) (8)
- Statistical-mechanical theory of ultrasonic absorption in molecular liquids. (2007) (8)
- Effect of CaCl2 on Gel Forming Ability and Cross-linking Reaction of Myosin Heavy Chain in Salt-ground Meat of Skipjack Tuna, Carp, and Walleye Pollack. (1992) (8)
- A Systematic Analysis of the Binding Affinity between the Pim-1 Kinase and Its Inhibitors Based on the MM/3D-RISM/KH Method. (2017) (8)
- Description of a polar molecular liquid in a disordered microporous material with activating chemical groups by a replica RISM theory (2001) (8)
- Molecular thermodynamics of trifluoroethanol-induced helix formation: analysis of the solvation structure and free energy by the 3D-RISM theory (2009) (7)
- Effect of molecular symmetry on electrical potential fluctuations of solvent around solute in polar liquid (1998) (7)
- New Emulsified Product from Sardine Meat Preparation with Very Low Lipid Content. (1992) (7)
- Implementation of a macromolecular mechanics program on a cyber 205 supercomputer (1986) (7)
- Solute Dependence of Polar Solvation Dynamics Studied by RISM/Mode-Coupling Theory (2004) (7)
- Eigenstates from the discretized path integral (1999) (6)
- A Molecular Theory of Solutions at Liquid Interfaces (2005) (6)
- Multi-scale dynamics simulation of protein based on the generalized Langevin equation combined with 3D-RISM theory (2016) (6)
- Polar solvation dynamics: A combination of the reference interaction-site model and mode-coupling theories (2004) (6)
- Quantum dynamics: Path integral approach to time correlation functions in finite temperature (2001) (6)
- An attempt toward the generalized Langevin dynamics simulation (2008) (6)
- Molecular recognition explored by a statistical-mechanics theory of liquids. (2011) (6)
- On the interpretation of the temperature dependence of the mean square displacement (MSD) of protein, obtained from the incoherent neutron scattering (2018) (6)
- Behavior of Fish Meat Components during Manufacture of Frozen Surimi through Processing with CaCl2-Washing (1994) (6)
- The Free Energy Profiles for the Electron Transfer Reactions Calculated from the Integral Equation Method of Liquids (1996) (6)
- A molecular theory of the structural dynamics of protein induced by a perturbation. (2016) (5)
- Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular Liquids, the RISM/3D-RISM Theory (2021) (5)
- On the interpretation of solute induced solvent structure (1981) (5)
- Affinity of small ligands to myoglobin studied by the 3D-RISM theory (2011) (5)
- Role of Mg2+ Ions in DNA Hydrolysis by EcoRV, Studied by the 3D-Reference Interaction Site Model and Molecular Dynamics. (2018) (5)
- The RISM-SCF/MCSCF Approach for Chemical Processes in Solutions (2001) (5)
- Solvation free energy of protein reproduced by the combination of the extended scaled particle theor (1995) (5)
- Reply to “Comment on 'Molecular Selectivity in Aquaporin Channels Studied by the 3D- RISM Theory'” (2011) (4)
- Molecular description of electrolyte solution in a carbon aerogel electrode (2003) (4)
- Solvent penetration in photoactive yellow protein R52Q mutant: A theoretical study (2011) (4)
- Nonlinear response of solvent molecules induced by instantaneous change of solute electronic structure: studied by RISM theory (2001) (4)
- Classification of low-energy conformations of Met-enkephalin in the gas phase and in a model solvent based on the extended scaled particle theory (1999) (4)
- Density matrix and eigenstates for an excess electron in water (2001) (4)
- Solvation dynamics in water investigated by RISM/mode-coupling theory (2005) (4)
- Singular behavior of the reference interaction site model theory observed for peptide in salt solution (1998) (4)
- Computational Screening of a Functional Cyclodextrin Derivative for Suppressing a Side Effect of Doxorubicin. (2021) (3)
- Studies on development of highly nutritional fish meat for food stuff. VI. An attempt to improve the quality of highly nutritional fish meat for food stuff from sardine by introducing underwater mincing of raw material. (1990) (3)
- Response to “Comment on ‘Dynamics of solvated ion in polar liquids: An interaction-site-model description’ ” [J. Chem. Phys. 110, 1833 (1999)] (1999) (3)
- Studies on Development of Highly Nutritional Fish Meat for Foodstuff-VIII. Gel Forming Ability of Highly Nutritional Fish Meat for Foodstuff Prepared from Frozen Sardine. (1991) (3)
- Studies on development of highly nutritional fish meat for food stuff - II. Gel forming ability of highly nutritional fish meat for food stuff from sardine. (1989) (3)
- Electron self-trapping in two-dimensional fluid (2000) (3)
- Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis (2022) (3)
- Polaron density matrix and effective mass at finite temperature (1999) (3)
- Solute-shape dependence in solvation dynamics: Investigated by RISM theory (2002) (3)
- Density matrix for an excess electron in a classical fluid: Results for a one-dimensional system (1999) (3)
- Statistical-mechanics theory of molecular recognition: Water and other molecules recognized by protein (2010) (3)
- Structure and Properties of Supercritical Water: Experimental and Theoretical Characterizations (2021) (2)
- Nutritive component in a new type fish meat for food stuff (HNFM) from sardine. (1990) (2)
- Studies on Development of Highly Nutritional Fish Meat for Foodstuff-VII. Change in the Quality of Highly Nutritional Fish Meat for Foodstuffs from Sardine during Frozen Storage. (1991) (2)
- Reply to “Comment on ‘Hydrophobic effects on partial molar volume’ ” [J. Chem. Phys. 123, 167103 (2005)] (2005) (2)
- Interaction-site representation for collective excitations in diatomic dipolar liquid (1998) (2)
- Studies on development of highly nutritional fish meat for food stuff-V. Effect of freshness of sardine on the quality of highly nutritional fish meat for food stuff. (1990) (2)
- Studies on Freezing Storage of Tanner Crabs: Relation between the quality of Meat and the Nucleotide Content (1973) (2)
- A water molecule identified as a substrate of enzymatic hydrolysis of cellulose: A statistical-mechanics study (2008) (2)
- A theory of chemical reactions in biomolecules in solution: Generalized Langevin mode analysis (GLMA). (2023) (1)
- A Statistical Mechanics Theory of Molecular Recognition (2009) (1)
- First principle determination of dielectric constant of polar liquids by the extended RISM theory with the bridge diagrams concerning dipole-dipole interactions (2019) (1)
- 3P127 Combination of Molecular Dynamics Method and 3d-RISM Theory for Conformational Sampling of Flexible Molecules in Solution(Water, hydration, and elctrolytes,Poster Presentations) (2007) (1)
- Non-linear effects in the free energy profile of electron transfer reaction: An integral equation approach (1995) (1)
- Theoretical study of solvent effect on diastereoselectivity in protonation of methyl 3-fluorobutanoate anion by ethanol : Application of the 3D-RISM theory (2007) (1)
- Partial molar volume of nonionic surfactants in aqueous solution studied by the KB/3D-RISM–KH theory (2016) (1)
- Symmetry-breaking effects on photoinduced processes in solution (1998) (1)
- Chemical Processes in Solution Studied by an Integral Equation Theory of Molecular Liquids (1998) (1)
- Model-Free "Solvent Modeling" in Chemistry and Biochemistry Based on the Statistical Mechanics of Liquids (2010) (1)
- Effect of sodium pyrophosphate on gelling property and cross-linking of myosin heavy chain in setting-heating gel from walleye pollack [Theragra chalcogramma] surimi (1996) (1)
- Functions of Biomolecule Revealed by Statistical Mechanics of Molecular Recognition (2011) (1)
- The Molecular Simulation Society of Japan (2010) (1)
- A remarkably enhanced diastereoselectivity for the hydrolysis of dipeptide esters responding to pH and temperature in buffer solutions (1996) (1)
- The Contribution of High Frequency Intermolecular Motions to the Structure of Liquid Water (1983) (1)
- Comparison of Solvation Models in the Calculation of Amine Basicity (2006) (1)
- Statistical mechanics theory of molecular recognition and pharmaceutical design (2011) (1)
- Molecular recognition as a crucial step in enzymatic reactions: 3D-RISM/KH study (2018) (0)
- Solvent and its fluctuation as a controlling factor of chemical reactions (2001) (0)
- Thermodynamic Integration Based on Molecular Dynamics Simulation Combined with 3 D-RISM Theory (2009) (0)
- Statistical Mechanics of Liquid and Solutions (2020) (0)
- The Effect of Water on the Low Frequency Motions in BPTI (1993) (0)
- 1SQ-06 Exploring life phenomena with a theory featuring chemical "specificity"(1SQ Israel-Japan Joint Symposium on Biophysics "Protein Dynamics: From single molecules to whole cell",The 49th Annual Meeting of the Biophysical Society of Japan) (2011) (0)
- 1P-096 Solvation effect on B-Z DNA transition(Nucleic acid:Structure & Property, The 47th Annual Meeting of the Biophysical Society of Japan) (2009) (0)
- 2P104 Prediction of ligand-binding sites of proteins by the 3D-RISM theory : Waterbinding sites of lysozyme (2005) (0)
- 2P070 Selective ion-binding by protein probed with the statistical mechanical integral equation theory(30. Protein function (II),Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
- 3P023 Predicting binding free energy of drug candidates to Factor Xa : 3D-RISM study(01B. Protein: Structure & Function,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014)) (2014) (0)
- Statistical approach understanding the elementary process of protein folding (2001) (0)
- Im por tance of Acous tic Sol vent Mode and Sol ute-Solvent Ra dial Dis tri bu tion Func tions in Sol va tion Dy nam ics: Studied by RISM The ory (2000) (0)
- 29pYB-11 Toward the microscopic description of transport properties of molecular liquids : study of the pressure dependence of diffusion coefficient and orientational relaxation time by means of the DRISM/Mode-Coupling Theory (2004) (0)
- Statistical mechanical integral equation approach to reveal the solvation effect on hydrolysis free energy of ATP and its analogue (2018) (0)
- Studies on the Physico-chemical Properties and the Constitution of Thermoreversible Gel. III (1938) (0)
- 3P132 Theoretical study of solvent effect on electronic structure of biomolecules in solution by the integral equation theory (2005) (0)
- 2P415 Probing for hydrophobic molecules in cavities and clefts of a protein by the 3D-RISM theory(46. Water and bio-molecule,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
- Water Turns the "Non-biological" Fluctuation of Protein into "Biological" One. (2015) (0)
- Does the second critical-point of water really exist in nature? (2022) (0)
- Comment on: Hydrophobic effects on partial molar volume. Authors' reply (2005) (0)
- 10 A Statistical Mechanics Theory of Molecular Recognition (0)
- Structure, fluctuation and function of biomolecules in solution explored by the 3D-RISM/RISM theory (2016) (0)
- Theory of the electronic structure in solution with quantum solute-solvent interactions. (2003) (0)
- A NEW MICROSCOPIC METHOD FOR MEASURING THE VISCOSITY OF A LIQUID (1935) (0)
- 3P-114 Optimization of structure of B-DNA in solution by 3D-RISM Theory(The 46th Annual Meeting of the Biophysical Society of Japan) (2008) (0)
- Volumetric Determination of Some Organochlorosilanes by Titration in Non-aqueous Solutions. (1959) (0)
- On the Anomaly of Viscosity and the Elasticity of Concentrated Aqueous Solutions of Sodium Oleate (1937) (0)
- Structural Fluctuation and Dynamics of Protein in Aqueous Solutions (2020) (0)
- Applications of the Theories to In-silico Drug Discovery (2020) (0)
- Application of the 3D-RISM Theory Focus on the Drug Discovery (2017) (0)
- Preparation of Dimethylsilanediol and Phenylsilanetriol by Direct Hydrolytic Procedure. (1959) (0)
- 2P412 Hydration structures inside cyclodextrins : 3D-RISM analyses(46. Water and bio-molecule,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
- 1P043 Fragment-based drug design using the 3D-RISM ligandmapping method : An application to FK506-binding protein(Protein:Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan) (2010) (0)
- 3P-043 Theoretical study of detaching process of ligand molecules in myoglobin by using 3D-RISM theory(The 46th Annual Meeting of the Biophysical Society of Japan) (2008) (0)
- Dynamics of the solvent around a solute: generalized Langevin theory. (2010) (0)
- Studies on development of highly nutritional fish meat for food stuff. III. Volatile carbonyl compounds arisen from highly nutritional fish meat for food stuff from sardine. (1990) (0)
- Entropy associated with conformation and density fluctuations in biomolecular solutions (2023) (0)
- 2P413 Theoretical Study on Thermodynamic Stability of Micelles(46. Water and bio-molecule,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
- Studies on Dilute Solutions of Gelatine by X-Rays. I (1936) (0)
- Monte Carlo Simulations with reference interaction site model theory for simulating peptide molecules in aqueous solution (2008) (0)
- 3P142 solvation effect on dissociation of DNA : 3D-RISM analyses (2005) (0)
- RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKw (1998) (0)
- Sulfonamidsubstituierte Benzylaniline and processes for their preparation (1968) (0)
- 2SAA-02 Role of water to convert "non-biological" fluctuation to the "biological" one(2SAA Searching for the origins of the dynamism of life - how do random fluctuations turn into biological motions?,Symposium,The 51th Annual Meeting of the Biophysical Society of Japan) (2013) (0)
- Theory of molecular recognition and structural fluctuation of biomolecules (2016) (0)
- Using Computer Simulations To Probe the Structure and Dynamics of Biopolymers (1987) (0)
- 3P-104 Comparison of DNA hydration patterns obtained from MD simulation and 3D-RISM theory(Water, Hydration & Electrolyte,The 47th Annual Meeting of the Biophysical Society of Japan) (2009) (0)
- (310) Co-hydrolysis of Methylchlorosilane Mixtures of CH3/Si Value, 1. 90 to 1. 50 (1955) (0)
- Generalized Langevin Mode Analysis (GLMA) for Local Density Fluctuation of Water in an Inhomogeneous Field of a Biomolecule (2022) (0)
- Change in the quality of highly nutritional fish meat for foodstuffs from sardine [Sardinops melanostictus] during frozen storage (1991) (0)
- 1P44 Solvent effect on electron transfer reactions in biological systems (1997) (0)
- 1P128 1D1325 Solvent effect on structural stability of human telomere(Nucleic acid:Structure & Property,Oral Presentations,The 48th Annual Meeting of the Biophysical Society of Japan) (2010) (0)
- Estimation of binding free energy based on the MM/3D-RISM method for the Pim1-ligand system (2016) (0)
- Interplay Between the Repulsive and Attractive Interaction and the Spacial Dimensionality of an Excess Electron in a Simple Fluid (2002) (0)
- On the Rigidity and the Consitiution of a Thermoreversible Gel (1937) (0)
- 1P-039 Theoretical identification of binding sites for benzene in T4 lysozyme mutants based on the 3D-RISM theory(The 46th Annual Meeting of the Biophysical Society of Japan) (2008) (0)
- Statistical mechanics reached at the point where it can explain elementary processes in life phenomena (2009) (0)
- New methodologies in computational nanoscience facilitated by the GRID computing environment (2005) (0)
- 1P093 A Theoretical Analysis on the Free Energy Changes Associated with Protein Folding(3. Protein folding and misfolding (I),Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
- [Theoretical analysis of peptide conformations in water and in alcohol]. (2001) (0)
- On the Rigidity and the Constitution of a Thermoreversible Gel (2007) (0)
- 3SA2-02 A Statistical Mechanics Study of Molecular Recognition and Anesthesia(3SA2 Molecular mechanism of anesthetic action : interactions between biomolecules and anesthetics revealed from biophysics,The 47th Annual Meeting of the Biophysical Society of Japan) (2009) (0)
- Reaction of Silicon Tetrachloride and that of Methyltrichlorosilane with Acetone (1958) (0)
- A multicanonical simulation of Met-enkephalin with solvation effects based on RISM theory (2000) (0)
- Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory (2007) (0)
- QM/MM/3D-RISM study of solvation and electronic structure of DNA (2011) (0)
- Structural transition induced by a local conformational change in biomolecules (2023) (0)
- Volumetric Analysis of Chlorine in Methylchlorosilanes and Phenylchlorosilanes (1957) (0)
- 1J1615 Replica-exchange Monte Carlo Simulation of Met-enkephalin including solvation effects based on RISM theory (2002) (0)
- Dynamics of Liquids and Solutions (2020) (0)
- 1P128 Hydration structure of DNA : 3D-RISM analyses (2004) (0)
- I-L-1 Electronic Structure Calculation of a Solvated Macro Molecule by Using Three-Dimensional Reference Interaction Site Model Combined with Ab Initio Molecular Orbital Theory (2006) (0)
- Selective ion binding by human lysozyme studied by the statistical mechanical integral equation theory (2019) (0)
- Theory of Biomolecular Solvation and Molecular Recognition (2020) (0)
- Self-consistent description of a metal in contact with a molecular liquid (2008) (0)
- Ab Initio Theoretical Study of Water: Extension to Extreme Conditions (2002) (0)
- An integral equation study for non-linear electrical potential fluctuations of solvent around solute (1997) (0)
- 1P051 Molecular mechanism of the dissociation of carbon monoxide and oxygen from myoglobin studied by the 3D-RISM theory(Proteins-functions,Poster Presentations) (2007) (0)
- I-N Electronic Structure of a Molecule in Solution (1999) (0)
- 3P080 Hydration thermodynamics of protein studied by the 3D-RISM theory (2004) (0)

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## What Schools Are Affiliated With Fumio Hirata?

Fumio Hirata is affiliated with the following schools: