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DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations
Author(s) -
Šponer Jiří,
Hobza Pavel
Publication year - 1996
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/(sici)1097-461x(1996)57:5<959::aid-qua16>3.0.co;2-s
Subject(s) - ab initio , density functional theory , base (topology) , chemistry , dna , computational chemistry , nucleobase , molecule , base pair , aniline , ab initio quantum chemistry methods , mathematics , organic chemistry , biochemistry , mathematical analysis
Interactions of DNA bases frequently involve the DNA base amino groups. In contrast to the empirical force fields, the ab initio calculations predict nonplanar DNA base amino groups. The same conclusion also follows from the density functional theory ( DFT ) calculations. Both local and nonlocal density approximations were used. Optimized geometries of two other molecules with nonplanar amino groups (aniline, formamidine) are presented for comparison. The influence of nonplanar DNA base amino groups on the conformational variability of DNA is discussed. © 1996 John Wiley & Sons, Inc.