The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.
Tautomerism and Protonation of Guanine and Cytosine. Implications in the Formation of Hydrogen-Bonded Complexes
Abstract
Tautomerism and protonation of guanine and cytosine in the gas phase and in aqueous solution have been examined by theoretical methods. High level ab initio calculations with inclusion of correlation effects at the Møller−Plesset level have been used to study these processes in the gas phase. The influence of solvent has been examined using self-consistent reaction field and Monte Carlo free energy perturbation simulations. The results provide a complete and accurate picture of tautomerism and protonation of these nucleic acid bases. Comparison with the available experimental data gives confidence in the quality of the results derived from theoretical computations. Inspection of the most stable tautomeric forms for the neutral and protonated nucleic acid bases allows rationalization of the formation of unusual DNA structures like the triple helix.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
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Comparison of simple potential functions for simulating liquid water
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The influence of polarization functions on molecular orbital hydrogenation energies
Hariharan, P. C., & Pople, J. A. (1973) · Theoretica Chimica Acta · doi:10.1007/bf00533485 · Cited by 15,816
Note on an Approximation Treatment for Many-Electron Systems
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Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid
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Dewar, M. J. S., Zoebisch, E. G., Healy, E. F., & Stewart, J. J. P. (1985) · Journal of the American Chemical Society · doi:10.1021/ja00299a024 · Cited by 13,074
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
McLean, A. D., & Chandler, G. S. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438980 · Cited by 9,798
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Cited by
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
Orozco, M., & Luque, F. J. (2000) · Chemical Reviews · doi:10.1021/cr990052a · Cited by 622
Self-citationImprota, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Metadata
- Authors
- Colominas, C., Luque, F. J., & Orozco, M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 118
- Issue
- 29
- Pages
- 6811-6821
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2009120757
- Cited by
- 332
- References
- 41
- FWCI
- 6.18
- Type
- journal article
- Language
- en
- Open access
- closed
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