Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field

Journal of Computer-Aided Molecular Design

Volumn 13, Issue 2, 1999, Pages 153-166

  Boden, Christopher D J ^a   Pattenden, Gerald ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

Ionophores; Oxazole; Peptides; Thiazole; Torsion parameters

Indexed keywords

AMBER; CALCULATIONS; HYDROGEN BONDS;

AB INITIO CALCULATIONS; AMBER FORCE-FIELD; CARBOXAMIDES; HYDROGEN-BONDING EFFECTS; MOLECULAR MECHANICS PARAMETERS; MP2/6-31G; OXAZOLES; RHF/6-31G; THIAZOLE; TORSION PARAMETERS;

PEPTIDES;

OXAZOLE DERIVATIVE; THIAZOLE DERIVATIVE;

ARTICLE; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL;

EID: 0032994037     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008044108821     Document Type: Article

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