Fumio Hirata - researchr alias

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Viewing Publication 1 - 11 from 11

2023

Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysisMasatake Sugita, Fumio Hirata. jcc, 44(10):1031-1039, 2023. [doi]

2017

A Systematic Analysis of the Binding Affinity between the Pim-1 Kinase and Its Inhibitors Based on the MM/3D-RISM/KH MethodTakeshi Hasegawa, Masatake Sugita, Takeshi Kikuchi, Fumio Hirata. jcisd, 57(11):2789-2798, November 2017. [doi]

2014

Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFTYutaka Maruyama, Norio Yoshida, Hiroto Tadano, Daisuke Takahashi, Mitsuhisa Sato, Fumio Hirata. jcc, 35(18):1347-1355, 2014. [doi]

2012

Placevent: An algorithm for prediction of explicit solvent atom distribution - Application to HIV-1 protease and F-ATP synthaseDaniel J. Sindhikara, Norio Yoshida, Fumio Hirata. jcc, 33(18):1536-1543, 2012. [doi]

2008

Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solutionTatsuhiko Miyata, Fumio Hirata. jcc, 29(6):871-882, 2008. [doi]

2006

A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functionsNorio Yoshida, Fumio Hirata. jcc, 27(4):453-462, 2006. [doi]

2005

New Methodologies in Computational Nanoscience Facilitated by the GRID Computing EnvironmentFumio Hirata. icmens 2005: 121 [doi]

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 subspaceAndriy Kovalenko, Seiichiro Ten-no, Fumio Hirata. jcc, 20(9):928-936, 1999. [doi]

1998

Calculation of solvation free energy using RISM theory for peptide in salt solutionMasahiro Kinoshita, Yuko Okamoto, Fumio Hirata. jcc, 19(15):1724-1735, 1998. [doi]

1997

Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithmMasahiro Kinoshita, Yuko Okamoto, Fumio Hirata. jcc, 18(10):1320-1326, 1997. [doi]

1986

Implementation of a macromolecular mechanics program on a cyber 205 supercomputerSteven L. Gallion, Ronald M. Levy, Paul K. Weiner, Fumio Hirata. CANDC, 10(3):165-173, 1986. [doi]

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