Proton-coupled electron transfer in DNA-acrylamide complexes

Journal of Physical Chemistry B

Volumn 106, Issue 33, 2002, Pages 8415-8421

  Carra, Claudio ^a   Iordanova, Nedialka ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PROTON-COUPLED ELECTRON TRANSFER (PCET);

CHEMICAL BONDS; CONTINUUM MECHANICS; ELECTRON TRANSITIONS; FREE ENERGY; FREE RADICALS; GROUND STATE; QUANTUM THEORY;

DNA;

EID: 0037158930     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0209392     Document Type: Article

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40. For some DNA-acrylamide fragment models, the solvated 2b state is slightly higher in energy than the solvated 2a state for the fully optimized structure because of a more open DNA structure. Nevertheless, the trend in the solvation properties is the same for all three DNA-acrylamide fragment models studied, and the biologically relevant DNA system is expected to have a more compact structure as a result of additional base pairs.
41. In Figure 5, the product free energy surfaces are mixtures of the 2a and 2b VB states. Thus, the free energy differences between the lowest two product states in Figure 5 parts b and c are not the same as the values reported in Table 3 for the pure VB states.