Granty a projekty

Výpočet NMR spin-spinových interakčních konstant pro vnitřně neuspořádané proteiny: potenciální nástroj pro usnadnění experimentálních NMR studií

The phosphorylation and de-phosphorylation of intrinsically disordered proteins (IDPs) regulate a vast range of molecular processes that are responsible for the development of neurodegenerative diseases. The structure characterization of IDPs by nuclear magnetic resonance (NMR) spectroscopy has to be facilitated by NMR parameter predictions in order to construct structural ensembles that best represent the measured NMR data. The prediction of NMR spin-spin couplings typically builds on empirically parametrized Karplus equations. Alternatively, quantum mechanics (QM) calculations can be applied to guide the construction of structural ensembles. The principal objective of the proposed project is to develop an accurate computational approach for the calculation of NMR spin-spin couplings that combines the molecular dynamics (MD) calculations with density functional (DFT) calculations. The design of the MD/DFT computational protocol will be facilitated by the validation against experimental datasets as well as empirical predictions. The proposed project can contribute to the understanding of molecular processes that lead to neurodegenerative diseases and thus also to the development of new medical treatments.

Číslo: GAUK344321

Období: 01.01.2021 - 31.12.2023

Poskytovatel: Univerzita Karlova - Grantová agentura UK

Hlavní řešitel: Gaffour Amina - Farmaceutická fakulta v Hradci Králové

Celkový objem financí: 282 000,00 Kč

Interní řešitelé

Hlavní řešitel: Amina Gaffour - Farmaceutická fakulta v Hradci Králové, FaF HK
Spoluřešitel: Michael Jacob Bakker, M.Sc. - Farmaceutická fakulta v Hradci Králové, FaF HK
Školitel: Mgr. Jana Pavlíková Přecechtělová, Ph.D. - Univerzita Karlova,