Effective fragment potential study of the interaction of DNA bases.

نویسندگان

  • Quentin A Smith
  • Mark S Gordon
  • Lyudmila V Slipchenko
چکیده

Hydrogen-bonded and stacked structures of adenine-thymine and guanine-cytosine nucleotide base pairs, along with their methylated analogues, are examined with the ab inito based general effective fragment potential (EFP2) method. A comparison of coupled cluster with single, double, and perturbative triple (CCSD(T)) energies is presented, along with an EFP2 energy decomposition to illustrate the components of the interaction energy.

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عنوان ژورنال:
  • The journal of physical chemistry. A

دوره 115 41  شماره 

صفحات  -

تاریخ انتشار 2011