Implementation of a macromolecular mechanics program on a cyber 205 supercomputer. - Steven L. Gallion; Ronald M. Levy; Paul K. Weiner; Fumio Hirata (Comput. Chem., 1986)

Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm. - Masahiro Kinoshita; Yuko Okamoto; Fumio Hirata (J. Comput. Chem., 1997)

Calculation of solvation free energy using RISM theory for peptide in salt solution. - Masahiro Kinoshita; Yuko Okamoto; Fumio Hirata (J. Comput. Chem., 1998)

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 001; Seiichiro Ten-no; Fumio Hirata (J. Comput. Chem., 1999)

New Methodologies in Computational Nanoscience Facilitated by the GRID Computing Environment. - Fumio Hirata (ICMENS, 2005)

A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions. - Norio Yoshida; Fumio Hirata (J. Comput. Chem., 2006)

Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution. - Tatsuhiko Miyata; Fumio Hirata (J. Comput. Chem., 2008)

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 (J. Comput. Chem., 2012)

Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT. - Yutaka Maruyama; Norio Yoshida; Hiroto Tadano; Daisuke Takahashi; Mitsuhisa Sato; Fumio Hirata (J. Comput. Chem., 2014)

A Systematic Analysis of the Binding Affinity between the Pim-1 Kinase and Its Inhibitors Based on the MM/3D-RISM/KH Method. - Takeshi Hasegawa; Masatake Sugita; Takeshi Kikuchi; Fumio Hirata (J. Chem. Inf. Model., 2017)

Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis. - Masatake Sugita; Fumio Hirata (J. Comput. Chem., 2023)