Home > Search Results: keywords:"A2A adenosine receptor|TRP ion channels|Deca-alanine|Gramicidin A|Molecular dynamics simulations|Steered molecular dynamics"
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National Repository of Grey Literature 1 records found  Search took 0.00 seconds. 
Computational Modeling of Membrane Proteins
 Šimko, Pavol ; Barvík, Ivan (advisor) ; Pospíšil, Miroslav (referee)
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
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