title: Effective fragment potential study of the interaction of DNA bases.
abstract: 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.
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Quentin A
authors.initials: QA
authors.lastname: Smith
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
authors.forename: Lyudmila V
authors.initials: LV
authors.lastname: Slipchenko
mesh_terms: D020029:Base Pairing; D004247:DNA / Q000737:chemistry*; D006860:Hydrogen Bonding; D011789:Quantum Theory
chemical_list: D004247:DNA