Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00069530" target="_blank" >RIV/00216224:14740/13:00069530 - isvavai.cz</a>
Alternative codes found
RIV/68081707:_____/13:00422438
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/ja402525c" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/ja402525c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ja402525c" target="_blank" >10.1021/ja402525c</a>

Result language
angličtina
Original language name
Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations
Original language description
We provide theoretical predictions of the intrinsic stability of different arrangements of guanine quadruplex (G-DNA) stems. Most computational studies of nucleic acids have applied Molecular Mechanics (MM) approaches using simple pairwise-additive forcefields. The principle limitation of such calculations is the highly approximate nature of the force fields. In this study, we for the first time apply accurate QM computations (DFT-D3 with large atomic orbital basis sets) to essentially complete DNA building blocks, seven different folds of the cation stabilized two quartet G-DNA stem, each having more than 250 atoms. The solvent effects are approximated by COSMO continuum solvent We reveal sizable differences between MM and QM descriptions of relativeenergies of different G-DNA stems, which apparently reflect approximations of the DNA force field.
Czech name
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Czech description
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Type
J<sub>x</sub> - 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)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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