Theoretical investigations into the variability of the 15N solid-state NMR parameters within an antimicrobial peptide ampullosporin A

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F18%3A00496686" target="_blank" >RIV/61389013:_____/18:00496686 - isvavai.cz</a>

Result on the web

<a href="http://www.biomed.cas.cz/physiolres/pdf/67/67_S349.pdf" target="_blank" >http://www.biomed.cas.cz/physiolres/pdf/67/67_S349.pdf</a>

DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Theoretical investigations into the variability of the 15N solid-state NMR parameters within an antimicrobial peptide ampullosporin A

Original language description

The solid-state NMR measurements play an indispensable role in studies of interactions between biological membranes and peptaibols, which are amphipathic oligopeptides with a high abundance of α-aminobutyric acid (Aib). The solid-state NMR investigations are important in establishing the molecular models of the pore forming and antimicrobial properties of peptaibols, but rely on certain simplifications. Some of the underlying assumptions concern the parameters describing the 15N NMR chemical shielding tensor (CST) of the amide nitrogens in Aib and in conventional amino acids. Here the density functional theory (DFT) based calculations were applied to the known crystal structure of one of peptaibols, Ampullosporin A, in order to explicitly describe the variation of the 15N NMR parameters within its backbone. Based on the DFT computational data it was possible to verify the validity of the assumptions previously made about the differences between Aib and other amino acids in the isotropic part of the CST. Also the trends in the magnitudes and orientations of the anisotropic components of the CST, as revealed by the DFT calculations of the full periodic structure of Ampullosporin A, were thoroughly analyzed, and may be employed in future studies of peptaibols.

Czech name

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Czech description

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Type

J_imp - 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

Project

<a href="/en/project/LO1507" target="_blank" >LO1507: Polymers for Advanced Technologies and a Better Quality of Life</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physiological Research

ISSN

0862-8408

e-ISSN

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Volume of the periodical

67

Issue of the periodical within the volume

Suppl. 2

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

8

Pages from-to

"S349"-"S356"

UT code for WoS article

000450606900008

EID of the result in the Scopus database

2-s2.0-85055805912