Non-covalent interactions in extended systems described by the Effective Fragment Potential method: Theory and application to nucleobase oligomers

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 non-covalent π – π and hydrogen-bonding interactions in DNA strands. Since EFP is a computationally inexpensive alternative to high-level a...

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Hoofdauteurs: Ghosh, Debashree, Kosenkov, Dmytro, Vanovschi, Vitalii, Williams, Christopher F., Herbert, John M., Gordon, Mark S., Schmidt, Michael W., Slipchenko, Lyudmila V., Krylov, Anna I.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2010
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Article
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2997142/
https://ncbi.nlm.nih.gov/pubmed/21067134
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp107557p
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