Literature DB >> 20411206

Adenine deactivation in DNA resolved at the CASPT2//CASSCF/ AMBER level.

Irene Conti1, Piero Altoè, Marco Stenta, Marco Garavelli, Giorgio Orlandi.   

Abstract

We have employed hybrid CASPT2//CASSCF/AMBER calculations to map the (1)L(a)(1pipi*) deactivation path of a single quantum mechanical adenine in a d(A)(10).d(T)(10) double strand in water that is treated at the molecular mechanics level. We find that (a) the L(a) relaxation route is flatter in DNA than in vacuo and (b) the L(a) relaxation energy in DNA is much larger than the stabilization energy of the corresponding L(a) excimer. An intra-monomer relaxation process is found to be compatible with the multiexponential decay recorded in DNA, possibly including the longer (4100 ps) lifetime component.

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Year:  2010        PMID： 20411206     DOI： 10.1039/b926608a

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN： 1463-9076            Impact factor:   3.676


  8 in total

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  8 in total

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