Effective Fragment Potential Study of the Interaction of DNA Bases

TitleEffective Fragment Potential Study of the Interaction of DNA Bases
Publication TypeJournal Article
Year of Publication2011
AuthorsSmith QA, Gordon MS, Slipchenko LV
Journal TitleJournal of Physical Chemistry A
Volume115
Pages11269-11276
Date Published10
Type of ArticleArticle
ISBN Number1089-5639
Accession NumberWOS:000295700600018
Keywordsbasis-set convergence, BENZENE DIMER, energy, model, mp2, pairs, stacked structures
Abstract

Hydrogen-bonded and stacked structures of adenine-thytnine 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.

DOI10.1021/jp2047954
Alternate JournalJ. Phys. Chem. A