Recognition of 2 ',5 '-linked oligoadenylates by human ribonuclease L: molecular dynamics study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10287783" target="_blank" >RIV/00216208:11320/14:10287783 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/article/10.1007%2Fs00894-014-2123-x" target="_blank" >http://link.springer.com/article/10.1007%2Fs00894-014-2123-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-014-2123-x" target="_blank" >10.1007/s00894-014-2123-x</a>

Result language
angličtina
Original language name
Recognition of 2 ',5 '-linked oligoadenylates by human ribonuclease L: molecular dynamics study
Original language description
The capability of current MD simulations to be used as a tool in rational design of agonists of medically interesting enzyme RNase L was tested. Dimerization and enzymatic activity of RNase L is stimulated by 2',5'-linked oligoadenylates (pA(25)A(25)A; 2-5A). First, it was necessary to ensure that a complex of monomeric human RNase L and 25A was stable in MD simulations. It turned out that Glu131 had to be protonated. The non-protonated Glu131 caused dissociation of 2-5A from RNase L. Because of the atypical 2'-5' internucleotide linkages and a specific spatial arrangement of the 25A trimer, when a single molecule carries all possible conformers of the glycosidic torsion angle, several versions of the AMBER force field were tested. One that best maintained functionally important interactions of 25A and RNase L was selected for subsequent MD simulations. Furthermore, we wonder whether powerful GPUs are able to produce MD trajectories long enough to convincingly demonstrate effects of su
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
—

Project
<a href="/en/project/GA13-26526S" target="_blank" >GA13-26526S: Novel DNA and RNA oligonucleotides with Phosphonothioate and Phosphonoamidate Internucleotide Linkages.</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)