Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2014

AUTHORS

Tetiana A. Zubatiuk , Gennady V. Palamarchuk , Oleg V. Shishkin , Leonid Gorb , Jerzy Leszczynski

ABSTRACT

In this chapter we analyze and systematize the data related to intramolecular hydrogen bonds and their impact on molecular geometry of nucleotides. The application of various non-empirical methods of quantum chemistry to determination of conformational characteristics of anions of the canonical 2′-deoxyribonucleotides and their methyl esters, as well as their energetics, is discussed. We revealed an existence of novel intramolecular interactions of the canonical 2′-deoxyribonucleotide anions. They are caused by incorporation of 2′-deoxyribonucleotide anions into DNA as well as by the impact of the nucleobases on the conformational features of the nucleotides and intramolecular interactions of these molecules. The efficient strategy of the evaluation of proton affinity for the different types of nucleotides is described. It is based on the analysis of consequences of nucleobases protonation along with the details of intramolecular interactions in 2′-deoxyribonucleotide anions. The results of our molecular simulations cast light on relationship between the conformational dynamics of a molecule and the tautomeric transitions in the components of nucleotides. More... »

PAGES

137-180

Book

TITLE

Application of Computational Techniques in Pharmacy and Medicine

ISBN

978-94-017-9256-1
978-94-017-9257-8

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-94-017-9257-8_5

DOI

http://dx.doi.org/10.1007/978-94-017-9257-8_5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1042486730


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