Abstract
Cation selective ligand-gated ion channels are pore-forming membrane proteins. They are responsible for generating of transmembrane voltage and action potential, playing an important role in functioning of nervous systems. Mathematical modelling of transmembrane transport in membrane and membrane/protein structures using molecular dynamics (MD) method is often associated with difficulties, because it is nearly impossible to observe spontaneous diffusion in MD experiments. In this work Molecular Dynamics (MD) and Umbrella Sampling (US) methods are used to study ion transport through 5-HT3 Serotonin receptor.
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Antonov, M.Y., Popinako, A.V., Prokopiev, G.A., Vasilyev, A.O. (2017). Numerical Modelling of Ion Transport in 5-HT3 Serotonin Receptor Using Molecular Dynamics. In: Dimov, I., Faragó, I., Vulkov, L. (eds) Numerical Analysis and Its Applications. NAA 2016. Lecture Notes in Computer Science(), vol 10187. Springer, Cham. https://doi.org/10.1007/978-3-319-57099-0_19
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