MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 1, 1997, Pages 61-70

  Carrigan, Sean W ^a   Lii, Jenn Huei ^a   Bowen, J Phillip ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

Camptothecin; Dihedral driver; MM3; Molecular mechanics; Hydroxy lactone

Indexed keywords

BODY FLUIDS; CALCULATIONS; CHLORINE COMPOUNDS; CRYSTAL STRUCTURE; DIHEDRAL ANGLE; ESTERS; MOLECULAR MECHANICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB INITIO; AB INITIO CALCULATIONS; CAMPTOTHECIN ANALOGS; CAMPTOTHECINS; DIHEDRAL DRIVER; MM3; NATURAL PRODUCTS; POTENTIAL ENERGY CURVES; TORSIONAL PARAMETERS; Α-HYDROXY LACTONE;

CONFORMATIONS;

CAMPTOTHECIN; DRUG DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; STEREOISOMERISM; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

CAMPTOTHECIN; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; STEREOISOMERISM; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 0030636582     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008075411380     Document Type: Article

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