Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 4, 1997, Pages 385-394

  Christensen, Inge Thøger ^a   Jørgensen, Flemming Steen ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

Boltzmann distribution; Conformational analysis; Cycloalkanes; Dioxanes; Molecular dynamics; Ring inversion barriers

Indexed keywords

BOATS; BOLTZMANN EQUATION; CONFORMATIONS; MOLECULAR DYNAMICS; RELIABILITY ANALYSIS; STOCHASTIC SYSTEMS;

BOLTZMANN DISTRIBUTION; CONFORMATIONAL ANALYSIS; CYCLO-ALKANES; DIOXANE; DYNAMICS SIMULATION; INTERCONVERSIONS; MOLECULAR DYNAMICS METHODS; RING-INVERSION BARRIERS; SIMULATION TEMPERATURE; TWELVE-MEMBERED RINGS;

CYCLOHEXANE;

CYCLOHEXANE DERIVATIVE; DIOXANE DERIVATIVE;

ARTICLE; CALORIMETRY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION;

CALORIMETRY; CYCLOHEXANES; DIOXANES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; REPRODUCIBILITY OF RESULTS; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0031181871     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007925123923     Document Type: Article

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