Search filters

List of works by Fumio Hirata

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.

scientific article published on 5 June 2015

A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory

scientific article published on 4 October 2011

A molecular theory of liquid interfaces

scientific article published in April 2005

A molecular theory of the structural dynamics of protein induced by a perturbation

scientific article published in December 2016

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

scientific article published in March 2006

A theoretical analysis on hydration thermodynamics of proteins

scientific article published in July 2006

Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: autoionization processes

scientific article published on 01 April 2006

An integral equation theory for inhomogeneous molecular fluids: the reference interaction site model approach

scientific article published in January 2008

Analysis of biomolecular solvation sites by 3D-RISM theory

scientific article published on 29 May 2013

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

scientific article

Classification of Low-Energy Conformations of Met-Enkephalin in the Gas Phase and in a Model Solvent Based on the Extended Scaled Particle Theory

article

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

scientific article published in April 2008

Comparison of DNA hydration patterns obtained using two distinct computational methods, molecular dynamics simulation and three-dimensional reference interaction site model theory.

scientific article published in May 2008

Conformational equilibrium of 1,2-dichloroethane in water: comparison of PCM and RISM-SCF methods

scientific article published on 01 August 2006

Criticality of a liquid-vapor interface from an inhomogeneous integral equation theory

scientific article published on 22 August 2005

Determination of the formylglycinamide ribonucleotide amidotransferase ammonia pathway by combining 3D-RISM theory with experiment

scientific article

Dynamics of the solvent around a solute: generalized Langevin theory

scientific article published on 14 January 2010

Effect of solvent on collective motions in globular protein

scientific article published in December 1993

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

scientific article published on 18 December 2011

Elucidating the Molecular Origin of Hydrolysis Energy of Pyrophosphate in Water.

scientific article published on 19 June 2012

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

scientific article published on July 2010

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 ⬇️

scientific article published on January 28, 2011

Functionality mapping on internal surfaces of multidrug transporter AcrB based on molecular theory of solvation: implications for drug efflux pathway.

scientific article

Hydrophobic effects on partial molar volume

scientific article published in March 2005

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

scientific article published on 01 September 2009

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

scientific article

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

scientific article published on 28 April 2014

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

scientific article published on 7 August 2012

Molecular Recognition Explored by a Statistical-Mechanics Theory of Liquids ⬇️

scientific article published on January 1, 2011

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

scientific article published in January 2009

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

scientific article published in June 2010

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

scientific article published on 28 May 2009

On the proton exclusion of aquaporins: a statistical mechanics study

scientific article published on 11 January 2008

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

scientific article published on 01 April 2005

Perspective: Structural fluctuation of protein and Anfinsen's thermodynamic hypothesis.

scientific article

Placevent: an algorithm for prediction of explicit solvent atom distribution-application to HIV-1 protease and F-ATP synthase.

scientific article published on 20 April 2012

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

scientific article published on 25 July 2016

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

scientific article published in July 2010

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

scientific article published on 01 May 2010

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

scientific article published on 12 April 2007

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

scientific article published on 01 September 2006

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

scientific article published in May 2005

Solvation dynamics in polar solvents studied by means of RISM/mode-coupling theory

scientific article published on 01 March 2009

Solvent and Salt Effects on Structural Stability of Human Telomere ⬇️

scientific article published on February 18, 2011

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

scientific article published in September 2013

Statistical-mechanical theory of ultrasonic absorption in molecular liquids

scientific article

Structural fluctuation of protein in water around its native state: a new statistical mechanics formulation.

scientific article published in February 2013

Structural fluctuation of proteins induced by thermodynamic perturbation

scientific article published on 01 January 2015

Structure of electrolyte solutions sorbed in carbon nanospaces, studied by the replica RISM theory

scientific article published on 01 January 2007

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

scientific article published in January 2010

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

scientific article published on 01 June 2007

Theoretical characterization of the "ridge" in the supercritical region in the fluid phase diagram of water

scientific article published on 01 March 2014

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

scientific article published in March 2009

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

scientific article published in November 2013

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

scientific article published on 6 December 2007

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

scientific article published in February 2007

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

scientific article

Theoretical study of volume changes accompanying xenon-lysozyme binding: implications for the molecular mechanism of pressure reversal of anesthesia

scientific article published in June 2006

Theoretical study of volume changes associated with the helix-coil transition of an alanine-rich peptide in aqueous solution

scientific article published in October 2005

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

scientific article published on 8 September 2007

Water Turns the "Non-biological" Fluctuation of Protein into "Biological" One.

scientific article published on January 2015

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

scientific article published on 01 November 2005

Paulina is supported by:

About Paulina

Help