Computational Modeling of Membrane Proteins

Autor:	Šimko, Pavol
Přispěvatelé:	Barvík, Ivan, Pospíšil, Miroslav
Jazyk:	slovenština
Rok vydání:	2023
Předmět:	A2A adenosinový receptor|TRP iontové kanály|Deca-alanin|Gramicidin A|Molekulární dynamické simulace|Řízená molekulární dynamika A2A adenosine receptor|TRP ion channels|Deca-alanine|Gramicidin A|Molecular dynamics simulations|Steered molecular dynamics
Popis:	The present work deals with the application of steered molecular dynamics simulations on medically interesting biomolecular systems. At first, methods for determi- ning the free energy profile were tested on the (Ala)10 model system. Then we focused on determining the free energy profile for binding of a ligand to the adenosine A2A GPC receptor. We further studied the free energy profile associated with ion passage through the Gramicidin A ion channel. Finally, we applied this methodology to the TRPM2 ion channel. 1
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=od______2186::eba248afeb0d77445e75a8349fdbd8e9 http://www.nusl.cz/ntk/nusl-521262 Zobrazit plný text záznamu