On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics. - Tetsuro Nagai; George A. Pantelopulos; Takuya Takahashi; John E. Straub (J. Comput. Chem., 2016)

Momentum removal to obtain the position-dependent diffusion constant in constrained molecular dynamics simulation. - Kazushi Fujimoto; Tetsuro Nagai; Tsuyoshi Yamaguchi (J. Comput. Chem., 2021)

Cover Image. - Hiromi Baba; Ryo Urano; Tetsuro Nagai; Susumu Okazaki (J. Comput. Chem., 2022)

Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations. - Hiromi Baba; Ryo Urano; Tetsuro Nagai; Susumu Okazaki (J. Comput. Chem., 2022)