The Flexibility of the Nucleic Acids: (II) The Calculation of Internal Energy and Applications to Mononucleotide Repeat DNA
- 1 April 1986
- journal article
- research article
- Published by Taylor & Francis in Journal of Biomolecular Structure and Dynamics
- Vol. 3 (5) , 989-1014
- https://doi.org/10.1080/07391102.1986.10508478
Abstract
Results concerning the flexibility of mononucleotide repeat DNA are presented using a novel methodology, denoted “SIR”, to describe continuous changes in the structure of the nucleic acid. This methodology, combined with internal energy calculations and analytical energy gradients allows us to determine optimal conformations of poly(dG)•poly(dC) and poly (dA)•poly(dT) in both the A and B forms, taking into account the influence of the solvent medium and explicit counterions. Subsequently, several different types of distorsion of these optimal structures are investigated. It is shown that excellent correlation with experimental results concerning coupled changes in structural variables is obtained and several new correlations are also detected.This publication has 17 references indexed in Scilit:
- The Flexibility of the Nucleic Acids: (I) “SIR”, a Novel Approach to the Variation of Polymer Geometry in Constrained SystemsJournal of Biomolecular Structure and Dynamics, 1986
- Optimized monopole expansions for the representation of the electrostatic properties of polypeptides and proteinsJournal of Computational Chemistry, 1985
- Optimized monopole expansions for the representation of the electrostatic properties of the nucleic acidsJournal of Computational Chemistry, 1984
- Heteronomous DNANucleic Acids Research, 1983
- The ten helical twist angles of B-DNANucleic Acids Research, 1982
- Kinematic model for B-DNA.Proceedings of the National Academy of Sciences, 1981
- Sequence dependence of the helical repeat of DNA in solutionNature, 1981
- Left-handed DNA helicesNature, 1980
- Hydration scheme of uracil and cytosineTheoretical Chemistry Accounts, 1978
- Barriers to Internal Rotation About Single BondsPublished by Wiley ,1968