Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590620 | Journal of Molecular Structure: THEOCHEM | 2005 | 8 Pages |
Abstract
Ab initio calculations at the MP2/6-31G*(d=0.25) level were used to perform an energy scan of guanine stacked with all four canonical DNA bases. The structures that were studied correspond to potential energy surface points B-DNA. Seven stacking complexes were analyzed in details: 5â²-G/G-3â², 5â²-G/A-3â², 5â²-A/G-3â², 5â²-G/T-3â², 5â²-T/G-3â², 5â²-G/C-3â² and 5â²-C/G-3â². In all cases, local minima on potential energy surface were found with respect of rise and twist angle. Geometrical parameters of mean crystallographic B-DNA conformation are very close to the ones located on potential energy surface. Thus, the mean B-DNA geometry is characterized overall by a minimum of stacking interactions with respect to guanine.
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Piotr Cysewski, Żaneta Czyżnikowska-Balcerak,