Conformational Properties of Penicillins: Quantum Chemical Calculations and Molecular Dynamics Simulations of Benzylpenicillin

Journal of Computational Chemistry

Volumn 24, Issue 15, 2003, Pages 1864-1873

  Díaz, Natalia ^a,b   Suárez, Dimas ^a   Sordo, Tomás L ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

^b INSTITUT DE BIOLOGIE STRUCTURALE   (France)

Author keywords

Molecular dynamics; Penicillins; Quantum chemical calculations; Ring puckering; Solvent effects

Indexed keywords

CARBOXYLATION; CONFORMATIONS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

RING PUCKERING;

DRUG PRODUCTS;

PENICILLIN G; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; GAS; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS; TIME;

COMPUTER SIMULATION; GASES; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PENICILLIN G; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS; TIME FACTORS; WATER;

EID: 0142250488     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10350     Document Type: Article

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