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Purine–water interactions in base stacking
Author(s) -
Langlet J.,
GiessnerPrettre C.,
Pullman B.,
Claverie P.,
Piazzola D.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180212
Subject(s) - stacking , molecule , intermolecular force , chemistry , purine , solvent , base (topology) , computational chemistry , crystallography , chemical physics , nucleobase , dna , organic chemistry , mathematical analysis , biochemistry , mathematics , enzyme
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.