Carbonic anhydrase binding site parameterization in OPLS-AA force field

Bioorganic and Medicinal Chemistry

Volumn 21, Issue 6, 2013, Pages 1427-1430

  Bernadat, Guillaume ^a,c   Supuran, Claudiu T ^b   Iorga, Bogdan I ^a  

^a INSTITUT DE CHIMIE DES SUBSTANCES NATURELLES   (France)

^b UNIVERSITY OF FLORENCE   (Italy)

^c UNIVERSITÉ PARIS SUD   (France)

Author keywords

Carbonic anhydrase; Force field parameterization; Molecular dynamics; OPLS AA force field; Quantum chemistry

Indexed keywords

CARBONATE DEHYDRATASE; HYDROXIDE;

ANALYTIC METHOD; ARTICLE; ATOMIC PARTICLE; BINDING SITE; CHEMICAL BOND; CHEMICAL PARAMETERS; ENZYME ANALYSIS; ENZYME MECHANISM; ENZYME STRUCTURE; MOLECULAR DYNAMICS; OPLS AA FORCE FIELD; QUANTUM CHEMISTRY; VALIDATION PROCESS;

BINDING SITES; CARBONIC ANHYDRASES; MOLECULAR DOCKING SIMULATION; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; ZINC;

EID: 84874544038     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2012.10.040     Document Type: Article

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