Ontology highlight
ABSTRACT:
SUBMITTER: Ghosh D
PROVIDER: S-EPMC2997142 | biostudies-literature | 2010 Dec
REPOSITORIES: biostudies-literature
Ghosh Debashree D Kosenkov Dmytro D Vanovschi Vitalii V Williams Christopher F CF Herbert John M JM Gordon Mark S MS Schmidt Michael W MW Slipchenko Lyudmila V LV Krylov Anna I AI
The journal of physical chemistry. A 20101110 48
The implementation of the effective fragment potential (EFP) method within the Q-CHEM electronic structure package is presented. The EFP method is used to study noncovalent π-π and hydrogen-bonding interactions in DNA strands. Since EFP is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond the dimers of nucleic acid bases and to investigate the asymptotic behavior of different components of the total interaction energy. The calculations de ...[more]