Water in nanopores and biological channels: a molecular simulation perspective

CI Lynch, S Rao, MSP Sansom - Chemical reviews, 2020‏ - ACS Publications
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

[HTML][HTML] The persistent question of potassium channel permeation mechanisms

A Mironenko, U Zachariae, BL de Groot… - Journal of Molecular …, 2021‏ - Elsevier
Potassium channels play critical roles in many physiological processes, providing a
selective permeation route for K+ ions in and out of a cell, by employing a carefully designed …

Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels

W Kopec, DA Köpfer, ON Vickery, AS Bondarenko… - Nature …, 2018‏ - nature.com
The seeming contradiction that K+ channels conduct K+ ions at maximal throughput rates
while not permeating slightly smaller Na+ ions has perplexed scientists for decades …

Atomistic simulations of membrane ion channel conduction, gating, and modulation

E Flood, C Boiteux, B Lev, I Vorobyov… - Chemical …, 2019‏ - ACS Publications
Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations

K Ahmad, A Javed, C Lanphere, PV Coveney… - Nature …, 2023‏ - nature.com
DNA can be folded into rationally designed, unique, and functional materials. To fully realise
the potential of these DNA materials, a fundamental understanding of their structure and …

Differential interactions of resting, activated, and desensitized states of the α7 nicotinic acetylcholine receptor with lipidic modulators

Y Zhuang, CM Noviello, RE Hibbs, RJ Howard… - Proceedings of the …, 2022‏ - pnas.org
The α7 nicotinic acetylcholine receptor is a pentameric ligand-gated ion channel that
modulates neuronal excitability, largely by allowing Ca2+ permeation. Agonist binding …

Endogenous ion channels expressed in human embryonic kidney (HEK-293) cells

J Zhang, H Yuan, X Yao, S Chen - Pflügers Archiv-European Journal of …, 2022‏ - Springer
Mammalian expression systems, particularly the human embryonic kidney (HEK-293) cells,
combined with electrophysiological studies, have greatly benefited our understanding of the …

Intracellular transfer of Na+ in an active-state G-protein-coupled receptor

ON Vickery, CA Carvalheda, SA Zaidi, AV Pisliakov… - Structure, 2018‏ - cell.com
Playing a central role in cell signaling, G-protein-coupled receptors (GPCRs) are the largest
superfamily of membrane proteins and form the majority of drug targets in humans. How …

Understanding membrane protein drug targets in computational perspective

J Gong, Y Chen, F Pu, P Sun, F He, L Zhang… - Current Drug …, 2019‏ - ingentaconnect.com
Membrane proteins play crucial physiological roles in vivo and are the major category of
drug targets for pharmaceuticals. The research on membrane protein is a significant part in …

A new viewpoint and model of neural signal generation and transmission: Signal transmission on unmyelinated neurons

Z **ang, C Tang, C Chang, G Liu - Nano Research, 2021‏ - Springer
We establish a preliminary model of neural signal generation and transmission based on
our previous research, and use this model to study signal transmission on unmyelinated …