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2020 – today
- 2023
[i2]Yuanqing Wang, Iván Pulido, Kenichiro Takaba
, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D. Chodera:
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment. CoRR abs/2302.06758 (2023)- [i1]Kenichiro Takaba, Iván Pulido, Mike Henry, Hugo MacDermott-Opeskin, John D. Chodera, Yuanqing Wang:
Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond. CoRR abs/2307.07085 (2023) - 2022
- [j2]Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, Yoshinobu Akinaga, Biao Ma, Ryo Kanada, Mitsugu Araki, Yasushi Okuno, Yusuke Kawashima, Hirotomo Moriwaki, Norihito Kawashita, Teruki Honma, Kaori Fukuzawa, Shigenori Tanaka:
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy. J. Comput. Chem. 43(20): 1362-1371 (2022) - 2021
- [j1]Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, Kikuko Kamisaka, Yoshio Okiyama, Hirotomo Moriwaki, Hitomi Yuki, Tomohiro Sato, Noriyuki Kurita, Yoichiro Yagi, Tatsuya Takagi, Norihito Kawashita, Kenichiro Takaba, Tomonaga Ozawa, Midori Takimoto-Kamimura, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma:
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method. J. Chem. Inf. Model. 61(2): 777-794 (2021)
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