Lista de obras - Fumio Hirata - Dominio Público Uruguay

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.

artículo científico publicado en 2015

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

artículo científico publicado en 2011

A molecular theory of liquid interfaces

artículo científico publicado en 2005

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

artículo científico publicado en 2016

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

artículo científico publicado en 2006

A theoretical analysis on hydration thermodynamics of proteins

artículo científico publicado en 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

artículo científico publicado en 2008

Analysis of biomolecular solvation sites by 3D-RISM theory

artículo científico publicado en 2013

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

artículo científico publicado en 2015

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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2015

Dynamics of the solvent around a solute: generalized Langevin theory

artículo científico publicado en 2010

Effect of solvent on collective motions in globular protein

artículo científico publicado en 1993

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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 28 de enero de 2011

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

artículo científico publicado en 2011

Hydrophobic effects on partial molar volume

artículo científico publicado en 2005

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

artículo científico publicado en 2009

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

artículo científico publicado en 2007

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado el 1 de enero de 2011

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

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2010

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2009

Solvent and Salt Effects on Structural Stability of Human Telomere ⬇️

artículo científico publicado el 18 de febrero de 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

artículo científico publicado en 2013

Statistical-mechanical theory of ultrasonic absorption in molecular liquids

artículo científico publicado en 2007

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

artículo científico publicado en 2013

Structural fluctuation of proteins induced by thermodynamic perturbation

artículo científico publicado en 2015

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

artículo científico publicado en 2007

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

artículo científico publicado en 2010

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2007

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

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico

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

artículo científico publicado en 2005

Lista de obras de 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.

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

A molecular theory of liquid interfaces

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

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

A theoretical analysis on hydration thermodynamics of proteins

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

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

Analysis of biomolecular solvation sites by 3D-RISM theory

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

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

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

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

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

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

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

Dynamics of the solvent around a solute: generalized Langevin theory

Effect of solvent on collective motions in globular protein

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

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

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

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 ⬇️

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

Hydrophobic effects on partial molar volume

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

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

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

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

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

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

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

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

On the proton exclusion of aquaporins: a statistical mechanics study

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

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

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

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

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

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

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

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

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

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

Solvent and Salt Effects on Structural Stability of Human Telomere ⬇️

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

Statistical-mechanical theory of ultrasonic absorption in molecular liquids

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

Structural fluctuation of proteins induced by thermodynamic perturbation

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

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

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

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

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

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

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

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

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

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

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

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

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

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