Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F06%3A00038981" target="_blank" >RIV/61388963:_____/06:00038981 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue

Original language description

A scan of the potential and free-energy surfaces of monohydrated and dihydrated guanine...cytosine and 9-methylguanine...1-methylcytosine base pairs was realized by the molecular dynamics/quenching technique using the force field of Cornell et al. The most stable and populated structures localized were further fully reoptimized at the correlated ab initio level employingthe resolution of identity Moller?Plesset method with a large basis set. The different behavior of guanine ... cytosine and adenine ...thymine complexes is discussed. These studies of nucleic acid base pairs are important for finding binding sites of water molecules around bases and for better understanding of the influence of the solvent on the stability of the structure of DNA.

Czech name

Povrchy potenciální energie mikrohydratovaného páru guanin...cytosin a jeho methylovaného derivátu

Czech description

Povrchy potenciální energie párů bází guanin ... cytosin a jejich methylovaných derivátů v přítomnosti jedné a dvou molekul vody byly studovány metodou molekulové dynamiky-quenchingu. Nejstabilnější struktury byly dale reoptimizovány na korelované ab initio úrovni. V textu je rovněž diskutováno odlišné chování páru adenin...thymin. Tyto studie jsou důležité pro nalezení hydratačních míst kolem bází a pro pochopení vlivu solventu na stabilitu struktury DNA.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

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

Name of the periodical

ChemPhysCHem

ISSN

1439-4235

e-ISSN

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Volume of the periodical

7

Issue of the periodical within the volume

3

Country of publishing house

DE - GERMANY

Number of pages

9

Pages from-to

439-447

UT code for WoS article

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EID of the result in the Scopus database

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