Amanda Riojas - Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

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      Publication Details (including relevant citation   information):

    • Journal of Computational Chemistry  
    • December 15, 2012  


        Utilizing the recently developed ONIOM-ccCA methodology, the   proton affinities (PAs) of small biomolecules (∼15 nonhydrogen   atoms) were determined. The ONIOM-ccCA method was used to predict   the PAs of eight amine-containing molecules and these predictions   were then compared with experiment. In these comparisons, a   protocol for the determination of the model system size was   established, and the low level method and basis set for the real   system component of ONIOM-ccCA were considered. Several possible   density functionals were investigated for description of the real   system (low layer), including B3LYP, B97-1, B97-2, B98, BMK, M06,   and M06-2X. The resulting proton affinities were compared both to   experiment and to theoretical values that were calculated using   the correlation consistent Composite Approach (ccCA). The impact   of the choice of augmented correlation consistent basis sets in   the ONIOM-ccCA low level calculation was also examined, and PAs   calculated with augmented and non-augmented basis sets were   compared to those extrapolated to the complete basis set (CBS)   limit. ONIOM(ccCA:B3LYP/aug-cc-pVDZ) was then applied to   deoxyribonucleosides to determine the PAs at possible sites of   protonation. © 2012 Wiley Periodicals, Inc.

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