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Purine-water interactions in base stacking (1980)

Langlet, J. ; Giessner-Prettre, C. ; Pullman, B. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 18 (1980), S. 421-437

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The intermolecular energy of two conformations of stacked hydrated purine dimers is computed for a varying number of molecules of water around the stacks. The results obtained show that hydration can modify the relative stability of the dimers as calculated in vacuo. In addition, the optimized arrangements of the molecules of water around the dimers depict that purine molecules strongly interact with the solvent and that bridges made of water dimers or trimers are formed between the stacked bases.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560180212

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