Van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution

Journal of Computational Chemistry

Volumn 19, Issue 8, 1998, Pages 820-832

  Varnek, Alexandre ^a   Helissen, Severine ^a   Wipff, Georges ^a   Collet, André ^b  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

Binding selectivity; Cryptophanes; Free energy perturbation; Molecular dynamics; Molecular recognition; Preorganization; Solvent effects

Indexed keywords

EID: 0002355438     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199806)19:8<820::AID-JCC2>3.0.CO;2-R     Document Type: Article

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