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D-Index & Metrics

Chemistry

D-Index
62
Citations
14916
World Ranking
8758
National Ranking
603

Overview

Fumio Hirata is affiliated with Toyota Motor Corporation in Japan, focusing research primarily in Biochemistry, Genetics and Molecular Biology as well as Physics and Astronomy. Their body of work spans several specialties, with notable contributions to Molecular Biology, Atomic and Molecular Physics, and Optics, along with Physical and Theoretical Chemistry, Materials Chemistry, and Biomedical Engineering.

The principal research interests of Fumio Hirata encompass several scientific topics that include:

  • Protein Structure and Dynamics
  • Spectroscopy and Quantum Chemical Studies
  • Thermodynamics and Calorimetric Analyses
  • Mechanical and Optical Resonators
  • Advanced Thermodynamics and Statistical Mechanics
  • Lipid Membrane Structure and Behavior
  • Computational Drug Discovery Methods

Hirata has published multiple influential papers, with recent examples illustrating a broad engagement with both theoretical and applied domains. Key papers in this selection are:

  • New Protocol for Predicting the Ligand-Binding Site and Mode Based on the 3D-RISM/KH Theory, 2020, Journal of Chemical Theory and Computation
  • Differential mode of cholesterol inclusion with 2-hydroxypropyl-cyclodextrins increases safety margin in treatment of Niemann-Pick disease type C, 2021, British Journal of Pharmacology
  • Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular Liquids, the RISM/3D-RISM Theory, 2021, Molecules
  • Structure and Properties of Supercritical Water: Experimental and Theoretical Characterizations, 2021, J - Multidisciplinary Scientific Journal
  • Computational Screening of a Functional Cyclodextrin Derivative for Suppressing a Side Effect of Doxorubicin, 2021, The Journal of Physical Chemistry B

The frequent publication venues where Hirata's research is disseminated include:

  • arXiv (Cornell University)
  • Molecules
  • J - Multidisciplinary Scientific Journal
  • Condensed Matter Physics
  • Journal of Molecular Liquids

Collaboration has been a significant aspect of Hirata's work. Regular co-authors include:

  • Masatake Sugita
  • Norio Yoshida
  • Takeshi Kikuchi
  • Keiichi Motoyama
  • Taishi Higashi

Best Publications

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

    Andriy Kovalenko;Fumio Hirata

  • An extended rism equation for molecular polar fluids

    Fumio Hirata;Peter J. Rossky

  • Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approach

    Andriy Kovalenko;Fumio Hirata

  • Molecular Theory of Solvation

    Fumio Hirata

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

    Seiichiro Ten‐no;Fumio Hirata;Shigeki Kato

  • 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

    Unknown

  • Application of an extended RISM equation to dipolar and quadrupolar fluids

    Fumio Hirata;B. Montgomery Pettitt;Peter J. Rossky

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

    Fumio Hirata;Peter J. Rossky;B. Montgomery Pettitt

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

    Hirofumi Sato;Fumio Hirata;Shigeki Kato

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

    Andriy Kovalenko;Fumio Hirata

  • 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

    Andriy Kovalenko;Seiichiro Ten-no;Fumio Hirata

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

    Seiichiro Ten-no;Fumio Hirata;Shigeki Kato

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

    Andriy Kovalenko† and;Fumio Hirata

  • A theoretical analysis on hydration thermodynamics of proteins

    Takashi Imai;Yuichi Harano;Masahiro Kinoshita;Andriy Kovalenko

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

    Andriy Kovalenko;Fumio Hirata

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

    Takashi Imai;Ryusuke Hiraoka;and Andriy Kovalenko;Fumio Hirata

  • A molecular theory of solvation dynamics

    Fernando O. Raineri;Haluk Resat;Baw‐Ching Perng;Fumio Hirata

  • 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

    Andriy Kovalenko;Fumio Hirata

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

    Daniel J. Sindhikara;Norio Yoshida;Fumio Hirata

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

    Koji Yoshida;Toshio Yamaguchi;Andriy Kovalenko;Fumio Hirata

  • Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design

    Takashi Imai;Koji Oda;Andriy Kovalenko;Fumio Hirata

Frequent Co-Authors

Andriy Kovalenko
Andriy Kovalenko University of Alberta
Masahiro Kinoshita
Masahiro Kinoshita Kyoto University
Shigeki Kato
Shigeki Kato Kyoto University
Tadashi Okada
Tadashi Okada Osaka University
Ronald M. Levy
Ronald M. Levy Temple University
Peter J. Rossky
Peter J. Rossky Rice University
Kazuyuki Akasaka
Kazuyuki Akasaka Kyoto Prefectural University of Medicine
Hidetoshi Arima
Hidetoshi Arima Kumamoto University
Yuji Sugita
Yuji Sugita RIKEN Center for Biosystems Dynamics Research
Bongsoo Kim
Bongsoo Kim Pusan National University

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