Kenichiro Takaba
Asahi Kasei (Japan)(JP)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Protein Structure and Dynamics, Machine Learning in Materials Science, Cancer Treatment and Pharmacology, Enzyme Structure and Function
Most-Cited Works
- → End-to-end differentiable construction of molecular mechanics force fields(2022)84 cited
- → FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method(2021)64 cited
- → Machine-learned molecular mechanics force fields from large-scale quantum chemical data(2024)34 cited
- → Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy(2022)31 cited
- → EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment(2024)24 cited
- → On the design space between molecular mechanics and machine learning force fields(2025)23 cited
- → Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy(2020)14 cited
- → Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond(2023)13 cited
- → Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins(2020)11 cited
- → EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment(2023)9 cited