Ensemble generation and the influence of protein flexibility on geometric tunnel prediction in cytochrome P450 enzymes

PLoS ONE

Volumn 9, Issue 6, 2014, Pages

  Kingsley, Laura J ^a   Lill, Markus A ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APOENZYME; CYTOCHROME P450; CYTOCHROME P450 119; CYTOCHROME P450 2C9; CYTOCHROME P450 3A4; HOLOENZYME; UNCLASSIFIED DRUG; APOPROTEIN;

ALGORITHM; ARTICLE; COMPARATIVE STUDY; COMPUTER PROGRAM; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENSEMBLE GENERATION; ENZEMBLE SIZE; ENZYME ACTIVE SITE; ENZYME STRUCTURE; GEOMETRIC TUNNEL PREDICTION PROGRAM; HYDROGEN BOND; HYDROGEN BOND NETWORK ENSEMBLE; LIGAND BINDING; MOLECULAR DYNAMICS; PAIRWISE DISTANCE ENSEMBLE; PROTEIN FLEXIBILITY; PROTEIN STRUCTURE, FUNCTION AND VARIABILITY; REPRODUCIBILITY; RMSD CLUSTERED ENSEMBLE; STATISTICAL CONCEPTS; STATISTICAL PARAMETERS; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; TIME POINT ENSEMBLE; BIOLOGY; CHEMISTRY; CLUSTER ANALYSIS; PROCEDURES;

APOPROTEINS; CLUSTER ANALYSIS; COMPUTATIONAL BIOLOGY; CYTOCHROME P-450 ENZYME SYSTEM; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; SOFTWARE;

EID: 84903545297     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0099408     Document Type: Article

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