Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A10224678" target="_blank" >RIV/61989592:15310/11:10224678 - isvavai.cz</a>
Alternative codes found
RIV/68081707:_____/11:00370426
Result on the web
<a href="http://dx.doi.org/10.1021/ct200162x" target="_blank" >http://dx.doi.org/10.1021/ct200162x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200162x" target="_blank" >10.1021/ct200162x</a>
Alternative languages
Result language
angličtina
Original language name
Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles.
Original language description
We report a reparameterization of the glycosidic torsion chi of the Cornell et al. AMBER force field for RNA, chi(OL). The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations. They also improve the description of the syn region and the syn/anti balance as well as enhance MD simulations of various RNA structures. Our parametrization is based on high-level QM calculations and differsfrom conventional parametrization approaches in that it incorporates some previously neglected solvation related effects (which appear to be essential for obtaining correct anti/high-anti balance).
Czech name
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Czech description
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Classification
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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Result continuities
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>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
7
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
2886-2902
UT code for WoS article
000294790400025
EID of the result in the Scopus database
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