Determinants of Orexin Receptor Binding and Activation-A Molecular Dynamics Study.
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ABSTRACT:
SUBMITTER: Karhu L
PROVIDER: S-EPMC6727383 | biostudies-literature | 2019 Mar
REPOSITORIES: biostudies-literature
Publications
Determinants of Orexin Receptor Binding and Activation-A Molecular Dynamics Study.
Karhu Lasse L Magarkar Aniket A Bunker Alex A Xhaard Henri H
The journal of physical chemistry. B 20190318 12
We assess the stability of two previously suggested binding modes for the neuropeptide orexin-A in the OX<sub>2</sub> receptor through extensive molecular dynamics simulations. As the activation determinants of the receptor remain unknown, we simulated an unliganded receptor and two small-molecular ligands, the antagonist suvorexant and the agonist Nag26 for comparison. Each system was simulated in pure POPC membrane as well as in the 25% cholesterol-POPC membrane. In total, we carried out 36 μs ...[more]
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