Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

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 …

String method solution of the gating pathways for a pentameric ligand-gated ion channel

B Lev, S Murail, F Poitevin, BA Cromer… - Proceedings of the …, 2017 - National Acad Sciences
Pentameric ligand-gated ion channels control synaptic neurotransmission by converting
chemical signals into electrical signals. Agonist binding leads to rapid signal transduction …

Receptor-receptor interactions as a widespread phenomenon: novel targets for drug development?

D Guidolin, M Marcoli, C Tortorella, G Maura… - Frontiers in …, 2019 - frontiersin.org
The discovery of receptor-receptor interactions (RRI) has expanded our understanding of
the role that G protein-coupled receptors (GPCRs) play in intercellular communication. The …

Positive allosteric modulators of Glycine receptors and their potential use in pain therapies

CI Gallagher, DA Ha, RJ Harvey, RJ Vandenberg… - Pharmacological …, 2022 - Elsevier
Glycine receptors are ligand-gated ion channels that mediate synaptic inhibition throughout
the mammalian spinal cord, brainstem, and higher brain regions. They have recently …

Electrostatics, proton sensor, and networks governing the gating transition in GLIC, a proton-gated pentameric ion channel

H Hu, K Ataka, A Menny, Z Fourati… - Proceedings of the …, 2018 - National Acad Sciences
The pentameric ligand-gated ion channel (pLGIC) from Gloeobacter violaceus (GLIC) has
provided insightful structure–function views on the permeation process and the allosteric …

Mapping two neurosteroid-modulatory sites in the prototypic pentameric ligand-gated ion channel GLIC

WWL Cheng, ZW Chen, JR Bracamontes… - Journal of Biological …, 2018 - ASBMB
Neurosteroids are endogenous sterols that potentiate or inhibit pentameric ligand-gated ion
channels (pLGICs) and can be effective anesthetics, analgesics, or anti-epileptic drugs. The …

Structural basis for a bimodal allosteric mechanism of general anesthetic modulation in pentameric ligand-gated ion channels

Z Fourati, RJ Howard, SA Heusser, H Hu, RR Ruza… - Cell reports, 2018 - cell.com
Ion channel modulation by general anesthetics is a vital pharmacological process with
implications for receptor biophysics and drug development. Functional studies have …

Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations

U Rovšnik, Y Zhuang, BO Forsberg… - Life Science …, 2021 - life-science-alliance.org
Ligand-gated ion channels are critical mediators of electrochemical signal transduction
across evolution. Biophysical and pharmacological characterization of these receptor …

Markov state models of proton-and pore-dependent activation in a pentameric ligand-gated ion channel

C Bergh, SA Heusser, R Howard, E Lindahl - Elife, 2021 - elifesciences.org
Ligand-gated ion channels conduct currents in response to chemical stimuli, mediating
electrochemical signaling in neurons and other excitable cells. For many channels, the …