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ORCIDMitsugu Araki
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2020 – today
- 2024
[j9]Gert-Jan Bekker
, Kanji Oshima, Mitsugu Araki, Yasushi Okuno, Narutoshi Kamiya:
Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking. J. Chem. Inf. Model. 64(10): 4158-4167 (2024)- 2022
- [j8]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
- [j7]Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno:
Structure-Based de Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations. J. Chem. Inf. Model. 61(7): 3304-3313 (2021) - [j6]Gert-Jan Bekker, Mitsugu Araki, Kanji Oshima, Yasushi Okuno, Narutoshi Kamiya:
Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking. J. Chem. Inf. Model. 61(10): 5161-5171 (2021) - [j5]Shigeyuki Matsumoto, Shoichi Ishida, Mitsugu Araki, Takayuki Kato, Kei Terayama, Yasushi Okuno:
Extraction of protein dynamics information from cryo-EM maps using deep learning. Nat. Mach. Intell. 3(2): 153-160 (2021) - 2020
- [j4]Gert-Jan Bekker, Mitsugu Araki, Kanji Oshima, Yasushi Okuno, Narutoshi Kamiya:
Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking. J. Comput. Chem. 41(17): 1606-1615 (2020)
2010 – 2019
- 2018
- [j3]Kei Terayama, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno, Koji Tsuda:
Machine learning accelerates MD-based binding pose prediction between ligands and proteins. Bioinform. 34(5): 770-778 (2018) - [j2]Mitsugu Araki, Hiroaki Iwata, Biao Ma, Atsuto Fujita, Kei Terayama, Yukari Sagae, Fumie Ono, Koji Tsuda, Narutoshi Kamiya, Yasushi Okuno:
Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach. J. Comput. Chem. 39(32): 2679-2689 (2018) - 2016
- [j1]Mitsugu Araki, Narutoshi Kamiya, Miwa Sato, Masahiko Nakatsui, Takatsugu Hirokawa, Yasushi Okuno:
The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors. J. Chem. Inf. Model. 56(12): 2445-2456 (2016)
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