Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction

Protein Science

Volumn 13, Issue 9, 2004, Pages 2341-2354

  Garcia Viloca, Mireia ^a   Poulsen, Tina D ^a   Truhlar, Donald G ^a   Gao, Jiali ^a  

^a University of Minnesota   (United States)

Author keywords

Combined quantum mechanics molecular mechanics; Molecular dynamics; Potential of mean force; Structure based enzyme modeling

Indexed keywords

ACYL COENZYME A DEHYDROGENASE; CARBONYL DERIVATIVE; LIGAND; MAGNESIUM ION; OXIDOREDUCTASE; XYLOSE ISOMERASE;

ARTICLE; CALCULATION; CHEMICAL REACTION; CRYSTAL STRUCTURE; ENZYME CONFORMATION; ENZYME MECHANISM; ENZYME STRUCTURE; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SENSITIVITY ANALYSIS; SIMULATION; X RAY CRYSTALLOGRAPHY;

ACYL-COA DEHYDROGENASE; ALDOSE-KETOSE ISOMERASES; BINDING SITES; BUTYRIC ACIDS; CATALYTIC DOMAIN; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; ENZYMES; MAGNESIUM; MODELS, MOLECULAR; PROTEIN CONFORMATION; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; STRUCTURAL HOMOLOGY, PROTEIN;

EID: 4344567022     PISSN: 09618368     EISSN: None     Source Type: Journal    
DOI: 10.1110/ps.03504104     Document Type: Article

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