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Residue‑resolved dynamically averaged interaction analysis of direct factor Xa inhibitors by MD‑FMO combination calculations.

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Title: Residue‑resolved dynamically averaged interaction analysis of direct factor Xa inhibitors by MD‑FMO combination calculations.
Authors: Yoshine R; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan., Hirano Y; Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522, Japan., Doi H; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan., Kitahara S; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan., Akisawa K; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan., Okuwaki K; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.; JSOL Corp., KUDAN-KAIKAN TERRACE, 1-6-5 Kudan-minami, Chiyoda-ku, Tokyo, 102-0074, Japan., Yamamoto E; Department of System Design Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522, Japan., Yasuoka K; Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522, Japan., Mochizuki Y; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan. fullmoon@rikkyo.ac.jp.; Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan. fullmoon@rikkyo.ac.jp.
Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2026 May 29; Vol. 40 (1). Date of Electronic Publication: 2026 May 29.
Publication Type: Journal Article
Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Yoshine+R%22">Yoshine R</searchLink>; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.<br /><searchLink fieldCode="AU" term="%22Hirano+Y%22">Hirano Y</searchLink>; Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522, Japan.<br /><searchLink fieldCode="AU" term="%22Doi+H%22">Doi H</searchLink>; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.<br /><searchLink fieldCode="AU" term="%22Kitahara+S%22">Kitahara S</searchLink>; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.<br /><searchLink fieldCode="AU" term="%22Akisawa+K%22">Akisawa K</searchLink>; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.<br /><searchLink fieldCode="AU" term="%22Okuwaki+K%22">Okuwaki K</searchLink>; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan.; JSOL Corp., KUDAN-KAIKAN TERRACE, 1-6-5 Kudan-minami, Chiyoda-ku, Tokyo, 102-0074, Japan.<br /><searchLink fieldCode="AU" term="%22Yamamoto+E%22">Yamamoto E</searchLink>; Department of System Design Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522, Japan.<br /><searchLink fieldCode="AU" term="%22Yasuoka+K%22">Yasuoka K</searchLink>; Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa, 223-8522, Japan.<br /><searchLink fieldCode="AU" term="%22Mochizuki+Y%22">Mochizuki Y</searchLink>; Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501, Japan. fullmoon@rikkyo.ac.jp.; Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505, Japan. fullmoon@rikkyo.ac.jp.
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  Data: <searchLink fieldCode="JN" term="%228710425%22">Journal of computer-aided molecular design</searchLink> [J Comput Aided Mol Des] 2026 May 29; Vol. 40 (1). <i>Date of Electronic Publication: </i>2026 May 29.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Springer%22">Springer </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>8710425 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-4951 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%220920654X%22">0920654X </searchLink><i>NLM ISO Abbreviation: </i>J Comput Aided Mol Des <i>Subsets: </i>MEDLINE
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        Value: 10.1007/s10822-026-00846-x
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              Text: 2026 May 29
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