Yoshiyuki Koyano

The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

Norio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano et al. · Chemical Physics Letters · 2011 · 67 citations

Natural Sciences, Chemistry, Physics +10

A minimal implementation of the AMBER–GAUSSIAN interface for <i>ab initio</i> QM/MM‐MD simulation

Takuya Okamoto, Kenta Yamada, Yoshiyuki Koyano et al. · Journal of Computational Chemistry · 2010 · 38 citations

Natural Sciences, Chemistry, Physics +14

Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention

Yūichi Suzuki, Yoshiyuki Koyano, Masataka Nagaoka · The Journal of Physical Chemistry B · 2015 · 34 citations

Natural Sciences, Chemistry, Materials Science +17

An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: Application to zwitterionic glycine in aqueous solution

Norio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano et al. · The Journal of Chemical Physics · 2012 · 33 citations

Natural Sciences, Chemistry, Physics +17

Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

Norio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano et al. · Theoretical Chemistry Accounts · 2011 · 28 citations

Natural Sciences, Biochemistry, Chemistry +7