Gas sensing is an essential and crucial facet of cell signaling, regulating a vast array of cellular and physiological functions including respiration, cytoprotection, gas storage, neurotransmission, inflammation, gene transcription, and cardiovascular homeostasis. The binding of small diatomic gas molecules such as nitric oxide (NO), carbon monoxide (CO), and oxygen (O2), to intracellular sensing proteins triggers a conformational change that leads to versatile changes in the cellular metabolism. Modelling methods can efficiently contribute to the understanding of the reactivity of proteins, as they can provide atomic level description e.g. of the interaction between the enzyme and its ligands, identification of the most important amino acid residues for the catalytic activity. The candidate will investigate the reaction mechanism of heme-based gas sensors, including H-NOX proteins that are responsible for O2 or NO binding. In the second half of the project the study will be extended to generation and mode of action of H2S gas as a gasotransmitter. For the research work the candidate will use quantum mechanical, combined quantum mechanics/molecular mechanics calculations, as well as molecular dynamics simulations. Experience in linux/unix is desired.
felvehető hallgatók száma: 1
Jelentkezési határidő: 2020-12-10
2024. IV. 17. ODT ülés Az ODT következő ülésére 2024. június 14-én, pénteken 10.00 órakor kerül sor a Semmelweis Egyetem Szenátusi termében (Bp. Üllői út 26. I. emelet).
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