Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

Interdisciplinary Sciences – Computational Life Sciences

Volumn 2, Issue 1, 2010, Pages 3-11

  de la Lande, A ^a,b,c   Maddaluno, J ^d   Parisel, O ^a,b   Darden, T A ^e   Piquemal, J P ^a,b  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b CNRS   (France)

^c UNIVERSITY OF CALGARY   (Canada)

^d UNIVERSITÉ DE ROUEN   (France)

^e NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

competitive inhibition; copper; Density Functional Theory; oxygenase; Spin Flip TD DFT; tyrosinase

Indexed keywords

COPPER; IMIDAZOLE; IMIDAZOLE DERIVATIVE; MONOPHENOL MONOOXYGENASE;

ARTICLE; BINDING COMPETITION; BIOLOGY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DRUG DESIGN; ENZYME ACTIVE SITE; METHODOLOGY; PROTEIN BINDING; THEORETICAL MODEL;

BINDING, COMPETITIVE; CATALYTIC DOMAIN; CHEMISTRY, PHARMACEUTICAL; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; COPPER; DRUG DESIGN; IMIDAZOLES; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MONOPHENOL MONOOXYGENASE; PROTEIN BINDING; SOFTWARE;

EID: 77956628434     PISSN: 19132751     EISSN: 18671462     Source Type: Journal    
DOI: 10.1007/s12539-010-0096-8     Document Type: Article

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