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• W2076679732 abstract "A recently developed model for the inclusion of hydration effects in the standard MNDO, AM1, and PM3 methodologies (B. Wang and G.P. Ford, J. Chem. Phys., 97 (1992) 4162) is found to reproduce the experimentally determined hydration energetics for ten proton transfer equilibria involving bases with functionalities analogous to those of the nucleic acids, with r.m.s. errors of 2.6, 3.5, and 3.9 kcal mol−1 respectively. The pK−1a values for protonation of the less basic sites of deoxyguanosine relative to the experimental data for 7-protonation are estimated at the AM1 level." @default.
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• W2076679732 date "1993-07-01" @default.
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• W2076679732 title "Energetics of acid-base equilibria in aqueous solution. MNDO, AMI, and PM3 results for compounds with functionalities analogous to the nucleic acids" @default.
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• W2076679732 doi "https://doi.org/10.1016/0166-1280(93)87113-r" @default.
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