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Amanda G. Riojas, Joshua R. John, T. Gavin Williams and Angela K. Wilson Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology Journal of Computational Chemistry 33

Version of Record online: 1 SEP 2012 | DOI: 10.1002/jcc.23102

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Utilizing the ONIOM-ccCA methodology, the proton affinities of anime systems and deoxyribonucleosides were predicted and compared with experiment. A protocol for the determination of the model system size was also established, and density functionals were investigated for description of the real system (low layer). ONIOM-ccCA predicts the proton affinities of the amine set to within 1 kcal mol−1 of experimental values, on average, and is used to predict the protonation sites of deoxyribonucleosides.

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