Premium
Structural and electronic property changes of the nucleic acid bases upon base pair formation
Author(s) -
Santamaria R.,
Vázquez A.
Publication year - 1994
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.540150907
Subject(s) - guanine , thymine , cytosine , nucleic acid , chemistry , nucleobase , base pair , dna , base (topology) , ab initio , computational chemistry , nucleic acid structure , molecule , density functional theory , nucleotide , biochemistry , rna , organic chemistry , mathematics , mathematical analysis , gene
A systematic study of structures and electronic properties has been carried out for the nucleic acid bases adenine, guanine, thymine, and cytosine and for the base pairs adenine–thymine and guanine–cytosine. We focus our attention on these properties, which experience significant changes when single nucleic bases join to form base pairs. Such properties are expected to play an important role during the formation of the DNA molecule in its B conformation. All‐electron calculations with inclusion of correlation effects were performed according to the local and nonlocal density functional approaches. We compare our results with previous ab initio and semiempirical values and with available experimental data. Advantages and disadvantages for these density functional‐based methods are discussed. We conclude that applications of such models to investigate larger compounds of a similar nature are promising. © 1994 by John Wiley & Sons, Inc.