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From Quantum Theory to Computational Chemistry. A Brief Account of Developments Read chapter Read first chapter

2012 | OriginalPaper | Chapter

Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach

Authors : Jaroslav V Burda, Jiřı́ Šponer, Jerzy Leszczynski

Published in: Handbook of Computational Chemistry

Publisher: Springer Netherlands

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Abstract

This review summarizes computational studies devoted to interactions of metal cations with nucleobases, nucleotides, and short oligonucleotides considered as DNA/RNA models. Since this topic is complex, basically only the results obtained using ab initio and DFT methods are discussed. Part I focuses mainly on the interactions of the isolated bases with metal cations in bare, hydrated, and ligated forms. First, interactions of bare cations with nucleobases in gas phase approach are mentioned. Later, solvation effects using polarizable continuum models are analyzed and a comparison with explicitly hydrated ions is presented. In Part II, adducts of alkali metal, metal of alkaline earth, and zinc group metal cations with canonical base pairs are discussed. A separate section is devoted to platinum complexes related to anticancer treatment. Stacked bases and larger systems are discussed in last section. Here, semiempirical methods and molecular modeling are also discussed due to extensive size of studied complexes.

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previous chapter Computational Modeling of DNA and RNA Fragments
next chapter Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
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Metadata
Title
Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach
Authors
Jaroslav V Burda
Jiřı́ Šponer
Jerzy Leszczynski
Copyright Year
2012
Publisher
Springer Netherlands
Book
Handbook of Computational Chemistry

Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright Year: 2012

DOI
https://doi.org/10.1007/978-94-007-0711-5_36

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