Exploring Xe-129 NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F22%3A50019581" target="_blank" >RIV/62690094:18450/22:50019581 - isvavai.cz</a>

Výsledek na webu

<a href="https://link.springer.com/article/10.1007/s00894-022-05365-8" target="_blank" >https://link.springer.com/article/10.1007/s00894-022-05365-8</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-022-05365-8" target="_blank" >10.1007/s00894-022-05365-8</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploring Xe-129 NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects

Popis výsledku v původním jazyce

In recent years, the study of new probes has aroused great interest in the scientific community around the world. Therefore, in the present work, we present a potential candidate for a new spectroscopic probe, the Xe(CO)3(NNO) conjugated to 2-(4′-aminophenyl) benzothiazole complex, XeABT. For this proposal, chemical shift calculations at the DFT level were performed; thus, a factorial design was carried out in order to choose the best computational method. The best combination was the base function ZORA-def2-TZVP, with the functional PBE0 and considering the relativistic effects with the ZORA implementation. Our findings reveal that the 129Xe chemical shifts are affected by thermal and solvent effects, and considering an enzymatic environment, a significant decrease in δ(129Xe) values is observed, suggesting with the XeABT complex it may be a promising spectroscopic probe. © 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Název v anglickém jazyce

Exploring Xe-129 NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects

Popis výsledku anglicky

In recent years, the study of new probes has aroused great interest in the scientific community around the world. Therefore, in the present work, we present a potential candidate for a new spectroscopic probe, the Xe(CO)3(NNO) conjugated to 2-(4′-aminophenyl) benzothiazole complex, XeABT. For this proposal, chemical shift calculations at the DFT level were performed; thus, a factorial design was carried out in order to choose the best computational method. The best combination was the base function ZORA-def2-TZVP, with the functional PBE0 and considering the relativistic effects with the ZORA implementation. Our findings reveal that the 129Xe chemical shifts are affected by thermal and solvent effects, and considering an enzymatic environment, a significant decrease in δ(129Xe) values is observed, suggesting with the XeABT complex it may be a promising spectroscopic probe. © 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10610 - Biophysics

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

0948-5023

Svazek periodika

28

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

"Article number: 372"

Kód UT WoS článku

000877687800001

EID výsledku v databázi Scopus

2-s2.0-85140980372