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High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning.
Kato, Koichiro; Masuda, Tomohide; Watanabe, Chiduru; Miyagawa, Naoki; Mizouchi, Hideo; Nagase, Shumpei; Kamisaka, Kikuko; Oshima, Kanji; Ono, Satoshi; Ueda, Hiroshi; Tokuhisa, Atsushi; Kanada, Ryo; Ohta, Masateru; Ikeguchi, Mitsunori; Okuno, Yasushi; Fukuzawa, Kaori; Honma, Teruki.
Afiliación
  • Kato K; Science Solutions Division, Mizuho Information & Research Institute, Inc., 2-3 Kanda Nishiki-cho, Chiyoda, Tokyo 101-8443, Japan.
  • Masuda T; Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
  • Watanabe C; Center for Molecular Systems (CMS), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan.
  • Miyagawa N; Pharmaceutical Research Laboratories, Toray Industries, Inc., 6-10-1 Tebiro, Kamakura, Kanagawa 248-8555, Japan.
  • Mizouchi H; Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
  • Nagase S; Science Solutions Division, Mizuho Information & Research Institute, Inc., 2-3 Kanda Nishiki-cho, Chiyoda, Tokyo 101-8443, Japan.
  • Kamisaka K; Science Solutions Division, Mizuho Information & Research Institute, Inc., 2-3 Kanda Nishiki-cho, Chiyoda, Tokyo 101-8443, Japan.
  • Oshima K; Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
  • Ono S; Masuda Keizai Kenkyusho, Y.K., Hillsidemasuda, 1-1-15 Teraya, Tsurumi-ku, Yokohama-shi, Kanagawa 230-0015, Japan.
  • Ueda H; Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
  • Tokuhisa A; Biotechnology Research Laboratories, Kaneka Corporation, 1-8 Miyamae-cho, Takasago-cho, Takasago, Hyogo 676-8688, Japan.
  • Kanada R; Discovery Technology Laboratories, Innovative Research Division, Mitsubishi Tanabe Pharma Corporation, 1000 Kamoshida-cho, Aoba-ku, Yokohama, Kanagawa 227-0033, Japan.
  • Ohta M; Pharmaceutical Research Laboratories, Toray Industries, Inc., 6-10-1 Tebiro, Kamakura, Kanagawa 248-8555, Japan.
  • Ikeguchi M; RIKEN Cluster for Science and Technology Hub, 6-3-5 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
  • Okuno Y; RIKEN Center for Computational Science, 6-3-5 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
  • Fukuzawa K; RIKEN Medical Sciences Innovation Hub Program, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
  • Honma T; RIKEN Cluster for Science and Technology Hub, 6-3-5 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
J Chem Inf Model ; 60(7): 3361-3368, 2020 07 27.
Article en En | MEDLINE | ID: mdl-32496771
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Japón
Texto completo
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Japón