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2020 – today
- 2024
[i3]Yuanqing Wang, Kenichiro Takaba, Michael S. Chen, Marcus Wieder, Yuzhi Xu, Tong Zhu, John Z. H. Zhang, Arnav Nagle, Kuang Yu, Xinyan Wang, Daniel J. Cole, Joshua A. Rackers, Kyunghyun Cho, Joe G. Greener, Peter K. Eastman, Stefano Martiniani, Mark E. Tuckerman:
On the design space between molecular mechanics and machine learning force fields. CoRR abs/2409.01931 (2024)- 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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