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A novel fluctuational approach to analysis of the permeation in ion channels
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Khovanov, Igor A. and Cosseddu, Salvatore M. (2017) A novel fluctuational approach to analysis of the permeation in ion channels. In: 2017 International Conference on Noise and Fluctuations (ICNF), Vilnius, Lithuania, 20-23 June 2017 ISBN 9781509027606. doi:10.1109/ICNF.2017.7985934
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Official URL: http://dx.doi.org/10.1109/ICNF.2017.7985934
Abstract
Molecular dynamics simulations is an important tool for understanding the function-structure relationship in biological macro-molecules. To link different time scales in the simulations and consider rare events in macro-molecules, different techniques introducing constant biasing forces are applied. For potassium KscA ion channel the application of standard biased techniques leads to inconsistent results. A novel fluctuational approach which utilizes the duality of Hamiltonian formalism between the theory of optimal control and the theory of most probable fluctuations is suggested here. The transition of an ion between two sites of the KcsA channel is considered by using the novel approach, and the barrier between the two sites is evaluated. This approach can be applied to other channels, for example to sodium ion channels, but it would require further modifications.
Item Type: | Conference Item (Paper) | ||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Publisher: | IEEE | ||||||
ISBN: | 9781509027606 | ||||||
Book Title: | 2017 International Conference on Noise and Fluctuations (ICNF) | ||||||
Official Date: | 20 July 2017 | ||||||
Dates: |
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DOI: | 10.1109/ICNF.2017.7985934 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Conference Paper Type: | Paper | ||||||
Title of Event: | 2017 International Conference on Noise and Fluctuations (ICNF) | ||||||
Type of Event: | Conference | ||||||
Location of Event: | Vilnius, Lithuania | ||||||
Date(s) of Event: | 20-23 June 2017 |
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