Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations

Journal of Physical Chemistry B

Volumn 119, Issue 38, 2015, Pages 12365-12380

  Kanaan, Natalia ^a   Crehuet, Ramon ^b   Imhof, Petra ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b INSTITUTE OF ADVANCED CHEMISTRY OF CATALONIA IQAC CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CHEMICAL ACTIVATION; DNA; ENZYMES; FREE ENERGY; MACHINERY; MOLECULAR MODELING; QUANTUM THEORY; REACTION KINETICS; REACTION RATES;

ACTIVATION FREE ENERGY; BASE EXCISION REPAIRS; BOND DISSOCIATION; CLASSICAL MOLECULAR DYNAMICS; GLYCOSIDIC BOND CLEAVAGE; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; WATER ACCESSIBILITY; WILD-TYPE ENZYMES;

MOLECULAR DYNAMICS;

DNA; PROTON; THYMINE; THYMINE DNA GLYCOSYLASE; WATER;

CATALYSIS; CHEMISTRY; ENZYME ACTIVE SITE; GENETICS; HUMAN; MOLECULAR DYNAMICS; MUTATION; PH; QUANTUM THEORY;

CATALYSIS; CATALYTIC DOMAIN; DNA; HUMANS; HYDROGEN-ION CONCENTRATION; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTONS; QUANTUM THEORY; THYMINE; THYMINE DNA GLYCOSYLASE; WATER;

EID: 84942317152     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b05496     Document Type: Article

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