Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method. - Masaaki Kawata; Masuhiro Mikami (J. Comput. Chem., 2000)

Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations. - Shingo Urata; Seiji Tsuzuki; Masuhiro Mikami; Akira Takada; Tadafumi Uchimaru; Akira Sekiya (J. Comput. Chem., 2002)

Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency. - Wataru Shinoda; Masuhiro Mikami (J. Comput. Chem., 2003)

Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3. - Shingo Urata; Seiji Tsuzuki; Akira Takada; Masuhiro Mikami; Tadafumi Uchimaru; Akira Sekiya (J. Comput. Chem., 2004)

Efficient free energy calculation of water across lipid membranes. - Keiko Shinoda; Wataru Shinoda; Masuhiro Mikami (J. Comput. Chem., 2008)

On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics. - Tetsuya Morishita; Satoru G. Itoh; Hisashi Okumura; Masuhiro Mikami (J. Comput. Chem., 2013)