Molecular recognition by β-cyclodextrin derivatives: Molecular dynamics, free-energy perturbation and molecular mechanics/Poisson-Boltzmann surface area goals and problems

Theoretical Chemistry Accounts

Volumn 108, Issue 5, 2002, Pages 286-292

  Beà, Ivan ^a   Jaime, Carlos ^a   Kollman, Peter ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Cyclodextrin inclusion complexes; Free energy perturbation analysis; Molecular dynamics simulations; Molecular recognition

Indexed keywords

4 TERT BUTYLPHENYL 4 TERT BUTYLBENZOATE; AMIDE; BENZOIC ACID DERIVATIVE; BETA CYCLODEXTRIN DERIVATIVE; DISULFIDE; ESTER DERIVATIVE; N (4 TERT BUTYLPHENYL) 4 TERT BUTYLBENZAMIDE; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CHEMICAL ANALYSIS; COMPLEX FORMATION; ENERGY; MATHEMATICAL ANALYSIS; METHODOLOGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR RECOGNITION; SOLUBILITY; SURFACE PROPERTY;

EID: 0036027248     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0384-4     Document Type: Article

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