Monitoring the site-specific solid-state NMR data in oligopeptides
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F20%3A00524239" target="_blank" >RIV/61389013:_____/20:00524239 - isvavai.cz</a>
Result on the web
<a href="https://www.mdpi.com/1422-0067/21/8/2700" target="_blank" >https://www.mdpi.com/1422-0067/21/8/2700</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/ijms21082700" target="_blank" >10.3390/ijms21082700</a>
Alternative languages
Result language
angličtina
Original language name
Monitoring the site-specific solid-state NMR data in oligopeptides
Original language description
Reliable values of the solid-state NMR (SSNMR) parameters together with precise structural data specific for a given amino acid site in an oligopeptide are needed for the proper interpretation of measurements aiming at an understanding of oligopeptides’ function. The periodic density functional theory (DFT)-based computations of geometries and SSNMR chemical shielding tensors (CSTs) of solids are shown to be accurate enough to support the SSNMR investigations of suitably chosen models of oriented samples of oligopeptides. This finding is based on a thorough comparison between the DFT and experimental data for a set of tripeptides with both 13Cα and 15Namid CSTs available from the single-crystal SSNMR measurements and covering the three most common secondary structural elements of polypeptides. Thus, the ground is laid for a quantitative description of local spectral parameters of crystalline oligopeptides, as demonstrated for the backbone 15Namid nuclei of samarosporin I, which is a pentadecapeptide (composed of five classical and ten nonproteinogenic amino acids) featuring a strong antimicrobial activity.
Czech name
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Czech description
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Classification
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
10404 - Polymer science
Result continuities
Project
<a href="/en/project/LO1507" target="_blank" >LO1507: Polymers for Advanced Technologies and a Better Quality of Life</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Molecular Sciences
ISSN
1422-0067
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
8
Country of publishing house
CH - SWITZERLAND
Number of pages
11
Pages from-to
1-11
UT code for WoS article
000535565300042
EID of the result in the Scopus database
2-s2.0-85083375893