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Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: I. Standard procedure.
Liu, Xiao; Zheng, Lei; Qin, Chu; Zhang, John Z H; Sun, Zhaoxi.
Afiliação
  • Liu X; School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai, 201620, China. liuxiaode2013@163.com.
  • Zheng L; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China.
  • Qin C; School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai, 201620, China.
  • Zhang JZH; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, 200062, China.
  • Sun Z; School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.
J Comput Aided Mol Des ; 36(10): 735-752, 2022 10.
Article em En | MEDLINE | ID: mdl-36136209
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Compostos de Amônio Quaternário Idioma: En Ano de publicação: 2022 Tipo de documento: Article
Texto completo
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XML
PubMed Links
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Compostos de Amônio Quaternário Idioma: En Ano de publicação: 2022 Tipo de documento: Article