1 citations · 1 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2020★ 1 cited
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
Teruo Hirakawa, David R. Bowler, Tsuyoshi Miyazaki +2
Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were…
cond-mat.mtrl-sci2017
Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory
Teruo Hirakawa, Teppei Suzuki, David R. Bowler +1
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian…