Balance of Attraction and Repulsion in Nucleic Acid Base Stacking: CCSD(T)/Complete Basis Set Limit Calculations on Uracil Dimer and a Comparison with the Force Field Description

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Authors

MORGADO Claudio JUREČKA Petr SVOZIL Daniel HOBZA Pavel ŠPONER Jiří

Year of publication 2009
Type Article in Periodical
Magazine / Source Journal of Chemical Theory and Computation
MU Faculty or unit

Faculty of Science

Citation
Field Biophysics
Keywords quantum chemical calculations; nucleic acids; force field
Description We have carried out reference quantum-chemical calculations for about 100 geometries of the uracil dimer in stacked conformations. The calculations have been specifically aimed at geometries with unoptimized distances between the monomers. Apart form quantum-chemical calculations we have carried out calculations based molecular mechanics, as well.
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