Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase

Journal of Physical Chemistry B

Volumn 115, Issue 32, 2011, Pages 9846-9863

  Woiczikowski, Paul Benjamin ^a   Steinbrecher, Thomas ^a   Kubař, Tomáš ^a   Elstner, Marcus ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; ELECTRON TRANSITIONS; ESCHERICHIA COLI; ION EXCHANGE; MOLECULAR MODELING; PROTEINS; SOLVENTS; TRANSPORT PROPERTIES;

CHARGE MOVEMENT; CHARGE-TRANSFER RATE; COFACTORS; DELOCALIZATIONS; DNA PHOTOLYASE; EHRENFEST; ELECTRON TRANSFER; ELECTRON TRANSPORT; EXPERIMENTAL DATA; FLAVIN ADENINE DINUCLEOTIDE; FULLY-COUPLED; HETEROGENEOUS ENVIRONMENTS; MULTI-STEP; MULTIPLE CHARGE; NATURAL TIME; NON EQUILIBRIUM; NON-ADIABATIC; PARAMETRIZATIONS; PHOTOACTIVATION; POSITIVE CHARGES; PROTEIN RELAXATION; PROTEIN SURFACE; REACTION CONDITIONS; SOLVENT POLARIZATION; SOLVENT REORGANIZATION; TIME EVOLUTIONS; TIME-SCALES;

DATA TRANSFER RATES;

EID: 80051761194     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp204696t     Document Type: Article

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