Investigation of the acylation mechanism of class C beta-lactamase: PKa calculation, molecular dynamics simulation and quantum mechanical calculation

Journal of Molecular Modeling

Volumn 18, Issue 2, 2012, Pages 481-492

  Sharma, Smriti ^a   Bandyopadhyay, Pradipta ^a  

^a JAWAHARLAL NEHRU UNIVERSITY   (India)

Author keywords

lactamase; Enzymatic reaction mechanism; MD simulation; PKa calculation; Quantum mechanical calculation

Indexed keywords

BETA LACTAMASE; BETA LACTAMASE C; CARBOXYLIC ACID; LYSINE; NUCLEOPHILE; SERINE; TYROSINE; UNCLASSIFIED DRUG;

ACYLATION; ARTICLE; ENZYME ACTIVATION; ENZYME ACTIVE SITE; ENZYME MECHANISM; MOLECULAR DYNAMICS; PKA; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION;

ACYLATION; BETA-LACTAMASES; CATALYTIC DOMAIN; CEPHALOTHIN; HYDROGEN; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SERINE;

BACTERIA (MICROORGANISMS);

EID: 84860290838     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1087-3     Document Type: Article

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