Ion dynamics and selectivity of Nav channels from molecular dynamics simulation
The voltage-gated sodium (Na v) channels are crucial in initiating and propagating action
potentials in excitable cells. In this work, with atomistic molecular simulations employing …
potentials in excitable cells. In this work, with atomistic molecular simulations employing …
Ion channel selectivity through ion-modulated changes of selectivity filter pKa values
AY Chen, BR Brooks… - Proceedings of the …, 2023 - National Acad Sciences
In bacterial voltage-gated sodium channels, the passage of ions through the pore is
controlled by a selectivity filter (SF) composed of four glutamate residues. The mechanism of …
controlled by a selectivity filter (SF) composed of four glutamate residues. The mechanism of …
A general mechanism for signal propagation in the nicotinic acetylcholine receptor family
Nicotinic acetylcholine receptors (nAChRs) modulate synaptic activity in the central nervous
system. The α7 subtype, in particular, has attracted considerable interest in drug discovery …
system. The α7 subtype, in particular, has attracted considerable interest in drug discovery …
Molecular Dynamics of Ion Conduction through the Selectivity Filter of the NaVAb Sodium Channel
The determination of the atomic structures of voltage-gated bacterial sodium channels using
X-ray crystallography has provided a first view of this family of membrane proteins …
X-ray crystallography has provided a first view of this family of membrane proteins …
Identification of the initial steps in signal transduction in the α4β2 nicotinic receptor: insights from equilibrium and nonequilibrium simulations
ASF Oliveira, DK Shoemark, HR Campello… - Structure, 2019 - cell.com
Nicotinic acetylcholine receptors (nAChRs) modulate synaptic transmission in the nervous
system. These receptors have emerged as therapeutic targets in drug discovery for treating …
system. These receptors have emerged as therapeutic targets in drug discovery for treating …
Ion-triggered selectivity in bacterial sodium channels
Since the availability of the first crystal structure of a bacterial Na+ channel in 2011,
understanding selectivity across this family of membrane proteins has been the subject of …
understanding selectivity across this family of membrane proteins has been the subject of …
Estimation of potentials of mean force from nonequilibrium pulling simulations using both Minh-Adib estimator and weighted histogram analysis method
Nonequilibrium pulling simulations have been a useful approach for investigating a variety
of physical and biological problems. The major target in the simulations is to reconstruct …
of physical and biological problems. The major target in the simulations is to reconstruct …
Bases of bacterial sodium channel selectivity among organic cations
Abstract Hille's (1971) seminal study of organic cation selectivity of eukaryotic voltage-gated
sodium channels showed a sharp size cut-off for ion permeation, such that no ion …
sodium channels showed a sharp size cut-off for ion permeation, such that no ion …
Simulation studies of ion permeation and selectivity in voltage-gated sodium channels
C Ing, R Pomes - Current Topics in Membranes, 2016 - Elsevier
Voltage-gated ion channels are responsible for the generation and propagation of action
potentials in electrically excitable cells. Molecular dynamics simulations have become a …
potentials in electrically excitable cells. Molecular dynamics simulations have become a …
Role of the interaction motif in maintaining the open gate of an open sodium channel
Voltage-gated sodium channels undergo transitions between open, closed, and inactivated
states, enabling regulation of the translocation of sodium ions across membranes. A recently …
states, enabling regulation of the translocation of sodium ions across membranes. A recently …