DNA nucleobase properties and photoreactivity: Modeling environmental effects

Daniel Roca-Sanjuán; Gloria Olaso-González; Mercedes Rubio; Pedro B. Coto; Manuela Merchán; Nicolas Ferré; Valdemir Ludwig; Luis Serrano-Andrés

doi:10.1351/PAC-CON-08-08-30

Publicly Available Published by De Gruyter January 1, 2009

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Daniel Roca-Sanjuán , Gloria Olaso-González , Mercedes Rubio , Pedro B. Coto , Manuela Merchán , Nicolas Ferré , Valdemir Ludwig and Luis Serrano-Andrés

From the journal Pure and Applied Chemistry

https://doi.org/10.1351/PAC-CON-08-08-30

Abstract

The accurate ab initio quantum chemical (QM) method multiconfigurational second-order perturbation (CASSPT2)/complete active space self-consistent field (CASSCF) has been used in conjunction with molecular mechanics (MM) procedures to compute molecular properties and photoinduced reactivity of DNA/RNA nucleobases (NABs) in isolation and within a realistic environment, in which the double helix strand, the aqueous media, and the external counterions are included. It is illustrated that the use of an MM model is helpful both to account for short- and long-range effects of the system surrounding the QM molecular core and to provide the proper structural constraints that allow more accurate QM geometry determinations.

Keywords: DNA bases; photochemistry; QM/MM; quantum chemistry; solvent effects

Conference

International Conference on Physical Organic Chemistry (ICPOC-19), International Conference on Physical Organic Chemistry, ICPOC, Physical Organic Chemistry, 19th, Santiago de Compostela, Spain, 2008-07-13–2008-07-18

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Published Online: 2009-01-01

Published in Print: 2009-01-01

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Abstract

Conference

References

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