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VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
Wang, Ercheng; Fu, Weitao; Jiang, Dejun; Sun, Huiyong; Wang, Junmei; Zhang, Xujun; Weng, Gaoqi; Liu, Hui; Tao, Peng; Hou, Tingjun.
  • Wang E; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
  • Fu W; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
  • Jiang D; College of Computer Science and Technology, Zhejiang University, Hangzhou 310058, China.
  • Sun H; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
  • Wang J; Department of Pharmaceutical Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
  • Zhang X; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
  • Weng G; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
  • Liu H; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
  • Tao P; Department of Pharmaceutical Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
  • Hou T; Innovation Institute for Artificial Intelligence in Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
J Chem Inf Model ; 61(6): 2844-2856, 2021 06 28.
Article en En | MEDLINE | ID: mdl-34014672
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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Proteínas / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Año: 2021 Tipo del documento: Article
Texto completo
Imprimir
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PubMed Links
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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Proteínas / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Año: 2021 Tipo del documento: Article