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Quantum chemical characterization of the cytosine: 2‐Aminopurine base pair
Author(s) -
Sherer Edward C.,
Cramer Christopher J.
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1075
Subject(s) - solvation , cytosine , chemistry , base pair , protonation , quantum chemical , molecular structure of nucleic acids: a structure for deoxyribose nucleic acid , base (topology) , aqueous solution , chemical physics , computational chemistry , molecule , dna , ion , mathematical analysis , biochemistry , mathematics , organic chemistry
The nature of the base pairing between cytosine and 2‐aminopurine is investigated by means of quantum mechanical calculations including electron correlation and accounting for the effects of aqueous solvation. At neutral pH, both a neutral wobble base pair and a Watson–Crick‐like base pair having a protonated 2‐aminopurine are predicted to be close to one another in energy; other previously proposed forms are found to be too high in energy to be of significant chemical interest. Accounting for the energetics of helix embedding suggests that the equilibrium between the two low‐energy motifs is quite sensitive to local environment. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1167–1179, 2001