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SaveMolecular Dynamics Unveils Multiple-Site Binding of Inhibitors with Reduced Activity on the Surface of Dihydrofolate Reductase
Araki, Mitsugu; Ekimoto, Toru; Takemura, Kazuhiro; Matsumoto, Shigeyuki; Tamura, Yunoshin; Kokubo, Hironori; Bekker, Gert-Jan; Yamane, Tsutomu; Isaka, Yuta; Sagae, Yukari; Kamiya, Narutoshi; Ikeguchi, Mitsunori; Okuno, Yasushi
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SaveEnhanced Coarse-Grained Molecular Dynamics Simulation with a Smoothed Hybrid Potential Using a Neural Network Model
Kanada, Ryo; Tokuhisa, Atsushi; Nagasaka, Yusuke; Okuno, Shingo; Amemiya, Koichiro; Chiba, Shuntaro; Bekker, Gert-Jan; Kamiya, Narutoshi; Kato, Koichiro; Okuno, Yasushi
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SaveFly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule
Higo, Junichi; Kasahara, Kota; Bekker, Gert-Jan; Ma, Benson; Sakuraba, Shun; Iida, Shinji; Kamiya, Narutoshi; Fukuda, Ikuo; Kono, Hidetoshi; Fukunishi, Yoshifumi; Nakamura, Haruki
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SaveMolecular Interaction Mechanism of a 14-3-3 Protein with a Phosphorylated Peptide Elucidated by Enhanced Conformational Sampling
Higo, Junichi; Kawabata, Takeshi; Kusaka, Ayumi; Kasahara, Kota; Kamiya, Narutoshi; Fukuda, Ikuo; Mori, Kentaro; Hata, Yutaka; Fukunishi, Yoshifumi; Nakamura, Haruki
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