Structural insights into Cys-loop receptor function and ligand recognition

M Nys, D Kesters, C Ulens - Biochemical pharmacology, 2013 - Elsevier
This review outlines recent insights into ligand recognition, channel gating and ion
permeation for the family of pentameric ligand-gated ion channels (pLGICs). These …

Enhanced sampling in molecular dynamics using metadynamics, replica-exchange, and temperature-acceleration

C Abrams, G Bussi - Entropy, 2013 - mdpi.com
We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …

[HTML][HTML] Recent progress on the molecular pharmacology of propofol

P Tang, R Eckenhoff - F1000Research, 2018 - ncbi.nlm.nih.gov
The precise mechanism by which propofol enhances GABAergic transmission remains
unclear, but much progress has been made regarding the underlying structural and dynamic …

Evolution of pentameric ligand-gated ion channels: Pro-loop receptors

M Jaiteh, A Taly, J Hénin - PloS one, 2016 - journals.plos.org
Pentameric ligand-gated ion channels (pLGICs) are ubiquitous neurotransmitter receptors in
Bilateria, with a small number of known prokaryotic homologues. Here we describe a new …

[HTML][HTML] Simulations of outer membrane channels and their permeability

KR Pothula, CJF Solano, U Kleinekathöfer - Biochimica et Biophysica Acta …, 2016 - Elsevier
Channels in the outer membrane of Gram-negative bacteria provide essential pathways for
the controlled and unidirectional transport of ions, nutrients and metabolites into the cell. At …

Conformational changes underlying desensitization of the pentameric ligand-gated ion channel ELIC

MN Kinde, Q Chen, MJ Lawless, DD Mowrey, J Xu… - Structure, 2015 - cell.com
Structural rearrangements underlying functional transitions of pentameric ligand-gated ion
channels (pLGICs) are not fully understood. Using 19 F nuclear magnetic resonance and …

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 …

Atomistic models of general anesthetics for use in in silico biological studies

MJ Arcario, CG Mayne… - The Journal of Physical …, 2014 - ACS Publications
While small molecules have been used to induce anesthesia in a clinical setting for well
over a century, a detailed understanding of the molecular mechanism remains elusive. In …

Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites

Y Wang, E Yang, MM Wells, V Bondarenko… - Journal of General …, 2018 - rupress.org
Voltage-gated sodium (NaV) channels are important targets of general anesthetics,
including the intravenous anesthetic propofol. Electrophysiology studies on the prokaryotic …

Direct pore binding as a mechanism for isoflurane inhibition of the pentameric ligand-gated ion channel ELIC

Q Chen, MN Kinde, P Arjunan, MM Wells, AE Cohen… - Scientific reports, 2015 - nature.com
Pentameric ligand-gated ion channels (pLGICs) are targets of general anesthetics, but
molecular mechanisms underlying anesthetic action remain debatable. We found that ELIC …