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Stereochemistry of nucleic acids and polynucleotides. IV. Conformational energy of base‐sugar units
Author(s) -
Lakshminarayanan A. V.,
Sasisekharan V.
Publication year - 1969
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1969.360080405
Subject(s) - polynucleotide , chemistry , nucleic acid , van der waals force , nucleotide , base (topology) , coulomb , sugar , computational chemistry , crystallography , stereochemistry , molecule , quantum mechanics , organic chemistry , biochemistry , physics , mathematical analysis , mathematics , gene , electron
In this paper, the preferred conformations of the bases with respect to the sugar in various base‐sugar units are worked out using criteria of potential energy. The van der Waals type of intercations between nonbonded atoms is represented by a 6‐12 function and the electrostatic interactions have been calculated in the monopole approximation using Coulomb's law. The torsional contributions to the total energy have been neglected. It is found that in general the pyrimidines have preferred anti contributions (as described by Donohue and Trueblood) and purines have both syn and anti and conformations. Certain differences between differently puckered riboses in regard to the above general tendency are discussed. The conclusions, in general, conform with the results obtained by us earlier with the use of hard‐sphere potential and are also supported by observations on conformations of nucleotides and nucleotides in crystal structure.