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Plos One : Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors, Volume 8

By Seifert, Roland

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Book Id: WPLBN0003945808
Format Type: PDF eBook :
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Reproduction Date: 2015

Title: Plos One : Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors, Volume 8  
Author: Seifert, Roland
Volume: Volume 8
Language: English
Subject: Journals, Science, Medical Science
Collections: Periodicals: Journal and Magazine Collection
Historic
Publication Date:
Publisher: Plos

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Seifert, R. (n.d.). Plos One : Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors, Volume 8. Retrieved from http://netlibrary.net/


Description
Description : Neurological glutamate receptors are among the most important and intensely studied protein ligand binding systems in humans. They are crucial for the functioning of the central nervous system and involved in a variety of pathologies. Apart from the neurotransmitter glutamate, several artificial, agonistic and antagonistic ligands are known. Of particular interest here are novel photoswitchable agonists that would open the field of optogenetics to glutamate receptors. The receptor proteins are complex, membrane-bound multidomain oligomers that undergo large scale functional conformational changes, making detailed studies of their atomic structure challenging. Therefore, a thorough understanding of the microscopic details of ligand binding and receptor activation remains elusive in many cases. This topic has been successfully addressed by theoretical studies in the past and in this paper, we present extensive molecular dynamics simulation and free energy calculation results on the binding of AMPA and an AMPA derivative, which is the basis for designing light-sensitive ligands. We provide a two-step model for ligand binding domain activation and predict binding free energies for novel compounds in good agreement to experimental observations.

 

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