Final published version, 755 KB, PDF document
Available under license: CC BY: Creative Commons Attribution 4.0 International License
Final published version
Licence: CC BY: Creative Commons Attribution 4.0 International License
Research output: Contribution to Journal/Magazine › Journal article › peer-review
From the potential of the mean force to a quasiparticle’s effective potential in narrow ion channels. / Barabash, Miraslau; Gibby, William Alexander Thomas; Guardiani, Carlo et al.
In: Fluctuation and Noise Letters, Vol. 18, No. 2, 1940006, 01.06.2019.Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - From the potential of the mean force to a quasiparticle’s effective potential in narrow ion channels
AU - Barabash, Miraslau
AU - Gibby, William Alexander Thomas
AU - Guardiani, Carlo
AU - Luchinsky, Dmitry
AU - McClintock, Peter Vaughan Elsmere
PY - 2019/6/1
Y1 - 2019/6/1
N2 - We consider the selective permeation of ions through narrow water-filled channels in the presence of strong interaction between the ions. These interactions lead to highly correlated ionic motion, which can conveniently be described via the concept of a quasiparticle. Here, we connect the quasiparticle’s effective potential and the multi-ion potential of the mean force, found through molecular dynamics simulations, and we validate the method on an analytical toy model of the KcsA channel. Possible future applications of the method to the connection between molecular dynamical calculations and the experimentally measured current-voltage and current-concentration characteristics of the channel are discussed.
AB - We consider the selective permeation of ions through narrow water-filled channels in the presence of strong interaction between the ions. These interactions lead to highly correlated ionic motion, which can conveniently be described via the concept of a quasiparticle. Here, we connect the quasiparticle’s effective potential and the multi-ion potential of the mean force, found through molecular dynamics simulations, and we validate the method on an analytical toy model of the KcsA channel. Possible future applications of the method to the connection between molecular dynamical calculations and the experimentally measured current-voltage and current-concentration characteristics of the channel are discussed.
KW - Brownian dynamics
KW - Ion channel
KW - effective potential
KW - highly-correlated ionic motion
KW - potential of mean force (PMF)
KW - quasiparticle
KW - statistical physics
U2 - 10.1142/S0219477519400066
DO - 10.1142/S0219477519400066
M3 - Journal article
VL - 18
JO - Fluctuation and Noise Letters
JF - Fluctuation and Noise Letters
SN - 0219-4775
IS - 2
M1 - 1940006
ER -