Document Zbl 1394.65048

Antonov, M. Yu.; Popinako, A. V.; Prokopiev, G. A.; Vasilyev, A. O.

Numerical modelling of ion transport in 5-HT3 serotonin receptor using molecular dynamics. (English) Zbl 1394.65048

Dimov, Ivan (ed.) et al., Numerical analysis and its applications. 6th international conference, NAA 2016, Lozenetz, Bulgaria, June 15–22, 2016. Revised selected papers. Cham: Springer (ISBN 978-3-319-57098-3/pbk; 978-3-319-57099-0/ebook). Lecture Notes in Computer Science 10187, 195-202 (2017).

Summary: 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.
For the entire collection see [Zbl 1360.65014].

MSC:

65L05	Numerical methods for initial value problems involving ordinary differential equations
92-08	Computational methods for problems pertaining to biology
92C37	Cell biology

Keywords:

biophysics; molecular dynamics; biomembranes; ion channels; transmembrane transport; serotonin receptor

Software:

Gromacs

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Full Text: DOI

References:

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