Fitting Corrections to an RNA Force Field Using Experimental Data

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F19%3A00509872" target="_blank" >RIV/68081707:_____/19:00509872 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/19:73597588
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00206" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.9b00206</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.9b00206" target="_blank" >10.1021/acs.jctc.9b00206</a>

Result language
angličtina
Original language name
Fitting Corrections to an RNA Force Field Using Experimental Data
Original language description
Empirical force fields for biomolecular systems are usually derived from quantum chemistry calculations and validated against experimental data. We here show how it is possible to refine the full dihedral-angle potential of the Amber RNA force field by using solution NMR data as well as stability of known structural motifs. The procedure can be used to mix multiple systems and heterogeneous experimental information and crucially depends on a regularization term chosen with a cross-validation procedure. By fitting corrections to the dihedral angles on the order of less than 1 kJ/mol per angle, it is possible to increase the stability of difficult-to-fold RNA tetraloops by more than 1 order of magnitude.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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