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Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions.
Liao, Kang; Dong, Shiyu; Cheng, Zheng; Li, Wei; Li, Shuhua.
Afiliación
  • Liao K; School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing, 210023, P. R. China. wli@nju.edu.cn.
  • Dong S; School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing, 210023, P. R. China. wli@nju.edu.cn.
  • Cheng Z; School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing, 210023, P. R. China. wli@nju.edu.cn.
  • Li W; School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing, 210023, P. R. China. wli@nju.edu.cn.
  • Li S; School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing, 210023, P. R. China. wli@nju.edu.cn.
Phys Chem Chem Phys ; 24(31): 18559-18567, 2022 Aug 10.
Article en En | MEDLINE | ID: mdl-35916054
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Cloroformo / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2022 Tipo del documento: Article
Texto completo
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Cloroformo / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2022 Tipo del documento: Article