Kenichiro Takaba

End-to-end differentiable construction of molecular mechanics force fields

Yuanqing Wang, Josh Fass, Benjamin Kaminow et al. · Chemical Science · 2022 · 90 citations · Full text

Natural Sciences, Physics, Computational Chemistry +15

FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase et al. · Journal of Chemical Information and Modeling · 2021 · 68 citations

Natural Sciences, Biochemistry, Chemistry +17

Machine-learned molecular mechanics force fields from large-scale quantum chemical data

Kenichiro Takaba, Anika J. Friedman, Chapin E. Cavender et al. · Chemical Science · 2024 · 38 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy

Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa et al. · Journal of Computational Chemistry · 2022 · 34 citations · Full text

Pharmacy, Medicinal Chemistry, Computational Chemistry +15

EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment

Yuanqing Wang, Iván Pulido, Kenichiro Takaba et al. · The Journal of Physical Chemistry A · 2024 · 25 citations · Full text

Natural Sciences, Chemistry, Biomolecular Modeling +16