An Insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM molecular dynamics (MD) study on cytosine deaminase

Journal of Computational Chemistry

Volumn 29, Issue 3, 2008, Pages 458-465

  Matsubara, Toshiaki ^a   Dupuis, Michel ^b   Aida, Misako ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Ab initio ONIOM molecular dynamics (MD) method; Active site; Cytosine deaminase; Environmental effects; Thermal motion

Indexed keywords

ACTIVE SITES; CYTOSINE DEAMINASE; THERMAL MOTION; THERMAL OSCILLATION;

AMINO ACIDS; COMPUTER SIMULATION; ENVIRONMENTAL IMPACT; MOLECULAR DYNAMICS; POTENTIAL ENERGY;

ENZYME ACTIVITY;

CYTOSINE DEAMINASE; HYDROGEN; URACIL;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; ENZYME SPECIFICITY; HYDROGEN BOND; METABOLISM; METHYLATION; MOVEMENT (PHYSIOLOGY); PROTEIN TERTIARY STRUCTURE; TEMPERATURE;

BINDING SITES; COMPUTER SIMULATION; CYTOSINE DEAMINASE; HYDROGEN; HYDROGEN BONDING; METHYLATION; MODELS, MOLECULAR; MOVEMENT; PROTEIN STRUCTURE, TERTIARY; SOFTWARE; SUBSTRATE SPECIFICITY; TEMPERATURE; URACIL;

EID: 38349130210     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20805     Document Type: Article

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