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Conformational studies on polynucleotide chains. III. Intramolecular energy maps and comparison with experiments

✍ Scribed by Camillo Tosi; Enrico Clementi; Osamu Matsuoka

Publisher
Wiley (John Wiley & Sons)
Year
1978
Tongue
English
Weight
878 KB
Volume
17
Category
Article
ISSN
0006-3525

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✦ Synopsis

Conformational energy maps for the four combinations of two consecutive torsional angles of the backbone structure of polydeoxyribonucleotides are presented. Both the C(2')-endo and the C(3')-endo conformation of sugar rings were considered. The energies were evaluated with an analytical expression representing the best fit to ab initio energies computed in the Hartree-Fock approximation, and consisting of a contribution from nonbonded interactions of the Lennard-Jones 6-12 type and an intrinsic torsional potential. It is shown that the minima of these maps are in excellent agreement with the most stable conformations as obtained from x-ray crystallographic analysis of nucleic acids and polynucleotides.

📜 SIMILAR VOLUMES

Conformational studies on polynucleotide
Conformational studies on polynucleotide chains. I. Hartree-fock energies and description of nonbonded interactions with Lennard-Jones potentials
✍ Osamu Matsuoka; Camillo Tosi; Enrico Clementi 📂 Article 📅 1978 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 912 KB

## Abstract The sugar–phosphate–sugar complex C~10~H~18~O~8~P, a unit of the polynucleotide chains, was analyzed, making use of 100 conformational energies computed in the Hartree‐Fock approximation with a small basis set of Gaussian type orbitals. The geometry of the conformations [which correspon