An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework. - Yoshiyuki Koyano; Norio Takenaka; Yukinori Nakagawa; Masataka Nagaoka (J. Comput. Chem., 2010)

An optimum strategy for solution chemistry using semiempirical molecular orbital method: Importance of description of charge distribution. - Norio Takenaka; Yoshiyuki Koyano; Yukinori Nakagawa; Masataka Nagaoka (J. Comput. Chem., 2010)

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation. - Takuya Okamoto; Kenta Yamada; Yoshiyuki Koyano; Toshio Asada; Nobuaki Koga; Masataka Nagaoka (J. Comput. Chem., 2011)

Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations. - Kenta Yamada; Yoshiyuki Koyano; Takuya Okamoto; Toshio Asada; Nobuaki Koga; Masataka Nagaoka (J. Comput. Chem., 2011)