An AIMD study of CPD repair mechanism in water: role of solvent in ring splitting.

ABSTRACT: In this paper, we continue to explore the repair mechanisms of the cyclobutane pyrimidine dimer. We find that a full description of both C5-C5' and C6-C6' bond splitting requires a multidimensional treatment involving a solvent coordinate in addition to changes in internal dimer coordinates. Nonequilibrium effects are likely to be important as well, although the initial conditions following forward electron transfer to the dimer, beyond the scope of this study, will ultimately determine the importance of these effects. Throughout the splitting of C5-C5' and C6-C6' bonds, a significant amount of excess charge is delocalized onto the solvent. We have verified that this is not an artifact of the electronic density functional theory (DFT) method used for this anionic system with Schrödinger eq

SUBMITTER: Hassanali AA 

PROVIDER: S-EPMC3099306 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature