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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F16%3A10335777" target="_blank" >RIV/00216208:11320/16:10335777 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/978-94-007-6169-8_36-2" target="_blank" >http://dx.doi.org/10.1007/978-94-007-6169-8_36-2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/978-94-007-6169-8_36-2" target="_blank" >10.1007/978-94-007-6169-8_36-2</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

This chapter concerns some of the computational studies devoted to interactions of metal cations with nucleobases, nucleotides, and short oligonucleotides considered as DNA/RNA models. Our topic is fairly complex, therefore the results obtained using mainly ab initio and DFT methods are discussed. The first part focuses on the interactions of isolated bases with metal cations either in bare, hydrated, or ligated forms. We begin with interactions of naked cations with nucleobases in gas phase. Subsequently, solvation effects using polarizable continuum models are analyzed together with a comparison to explicitly hydrated ions. In the second part, adducts of various metals with base pairs and oligomeric models of DNA/RNA are discussed. Separate sections are devoted to complexes of promising anticancer drugs. Stacked bases and larger systems (quadruplexes) studied by semiempirical and QM/MM methods are mentioned in the last part.

Název v anglickém jazyce

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

Popis výsledku anglicky

This chapter concerns some of the computational studies devoted to interactions of metal cations with nucleobases, nucleotides, and short oligonucleotides considered as DNA/RNA models. Our topic is fairly complex, therefore the results obtained using mainly ab initio and DFT methods are discussed. The first part focuses on the interactions of isolated bases with metal cations either in bare, hydrated, or ligated forms. We begin with interactions of naked cations with nucleobases in gas phase. Subsequently, solvation effects using polarizable continuum models are analyzed together with a comparison to explicitly hydrated ions. In the second part, adducts of various metals with base pairs and oligomeric models of DNA/RNA are discussed. Separate sections are devoted to complexes of promising anticancer drugs. Stacked bases and larger systems (quadruplexes) studied by semiempirical and QM/MM methods are mentioned in the last part.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA16-06240S" target="_blank" >GA16-06240S: Struktura a dynamika organokovových komplexů v biologickém prostředí.</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Handbook of Computational Chemistry

ISBN

978-94-007-6169-8

Počet stran výsledku

48

Strana od-do

1-48

Počet stran knihy

2412

Název nakladatele

Springer Netherlands

Místo vydání

Netherlands

Kód UT WoS kapitoly

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