Prediction of Positions of Active Compounds Makes It Possible To Increase Activity in Fragment-Based Drug Development by Yoshifumi Fukunishi

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Asymmetric dynamics of dimeric SARS-CoV-2 and SARS-CoV main proteases in an apo form: Molecular dynamics study on fluctuations of active site, catalytic dyad, and hydration water by Shinji Iida, Yoshifumi Fukunishi

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Improved Estimation of Protein-Ligand Binding Free Energy by Using the Ligand-Entropy and Mobility of Water Molecules by Haruki Nakamura, Yoshifumi Fukunishi

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Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation by Haruki Nakamura, Yoshifumi Fukunishi

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Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation by Hiroshi Matsuo, Masami Lintuluoto, Saki Hongo, Yoshifumi Fukunishi

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Binding Mechanism of Riboswitch to Natural Ligand Elucidated by McMD-Based Dynamic Docking Simulations by Gert-Jan Bekker, Yoshifumi Fukunishi, Junichi Higo, Narutoshi Kamiya

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Molecular Dynamics Simulation Study on Allosteric Regulation of CD44-Hyaluronan Binding as a Force Sensing Mechanism by Masami Lintuluoto, Yota Horioka, Saki Hongo, Juha Mikael Lintuluoto, Yoshifumi Fukunishi

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Binding free-energy landscapes of small molecule binder and non-binder to FMN riboswitch: All-atom molecular dynamics by Junichi Higo, Gert-Jan Bekker, Narutoshi Kamiya, Ikuo Fukuda, Yoshifumi Fukunishi

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Investigation on substrate specificity and catalytic activity of serine protease neuropsin by Masami Lintuluoto, Mitsumasa Abe, Yota Horioka, Yoshifumi Fukunishi, Hideki Tamura, Juha M. Lintuluoto

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Difference of binding modes among three ligands to a receptor mSin3B corresponding to their inhibitory activities by Tomonori Hayami, Narutoshi Kamiya, Kota Kasahara, Takeshi Kawabata, Jun-ichi Kurita, Yoshifumi Fukunishi, Yoshifumi Nishimura, Haruki Nakamura, Junichi Higo

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Identification of Mepenzolate Derivatives With Long-Acting Bronchodilatory Activity by Ken-Ichiro Tanaka, Naoki Yamakawa, Yasunobu Yamashita, Teita Asano, Yuki Kanda, Ayaka Takafuji, Masahiro Kawahara, Mitsuko Takenaga, Yoshifumi Fukunishi, Tohru Mizushima

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Fly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule by Junichi Higo, Kota Kasahara, Gert-Jan Bekker, Benson Ma, Shun Sakuraba, Shinji Iida, Narutoshi Kamiya, Ikuo Fukuda, Hidetoshi Kono, Yoshifumi Fukunishi, Haruki Nakamura

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