Membrane proteins: molecular dynamics simulations

E Lindahl, MSP Sansom - Current opinion in structural biology, 2008 - Elsevier
Molecular dynamics simulations of membrane proteins are making rapid progress, because
of new high-resolution structures, advances in computer hardware and atomistic simulation …

Structural basis for ion permeation mechanism in pentameric ligand‐gated ion channels

L Sauguet, F Poitevin, S Murail… - The EMBO …, 2013 - embopress.org
To understand the molecular mechanism of ion permeation in pentameric ligand‐gated ion
channels (pLGIC), we solved the structure of an open form of GLIC, a prokaryotic pLGIC, at …

Gating mechanisms in Cys-loop receptors

JME Cederholm, PR Schofield, TM Lewis - European biophysics journal, 2009 - Springer
The Cys-loop receptor superfamily of ligand-gated ion channels has a prominent role in
neuronal signalling. These receptors are pentamers, each subunit containing ten β-strands …

Dynamically committed, uncommitted, and quenched states encoded in protein kinase A revealed by NMR spectroscopy

LR Masterson, L Shi, E Metcalfe… - Proceedings of the …, 2011 - National Acad Sciences
Protein kinase A (PKA) is a ubiquitous phosphoryl transferase that mediates hundreds of cell
signaling events. During turnover, its catalytic subunit (PKA-C) interconverts between three …

An iris-like mechanism of pore dilation in the CorA magnesium transport system

N Chakrabarti, C Neale, J Payandeh, EF Pai… - Biophysical journal, 2010 - cell.com
Magnesium translocation across cell membranes is essential for numerous physiological
processes. Three recently reported crystal structures of the CorA magnesium transport …

Acetylcholine receptor gating at extracellular transmembrane domain interface: the cys-loop and M2–M3 linker

A Jha, DJ Cadugan, P Purohit… - The Journal of general …, 2007 - rupress.org
Acetylcholine receptor channel gating is a propagated conformational cascade that links
changes in structure and function at the transmitter binding sites in the extracellular domain …

[HTML][HTML] Competitive binding at a nicotinic receptor transmembrane site of two α7-selective positive allosteric modulators with differing effects on agonist-evoked …

T Collins, GT Young, NS Millar - Neuropharmacology, 2011 - Elsevier
Positive allosteric modulators (PAMs) of nicotinic acetylcholine receptors (nAChRs) have
attracted considerable interest as a novel area of therapeutic drug discovery. Two types of …

Creating an α7 nicotinic acetylcholine recognition domain from the acetylcholine-binding protein: crystallographic and ligand selectivity analyses

Á Nemecz, P Taylor - Journal of Biological Chemistry, 2011 - ASBMB
Determining the structure of the ligand-binding domain of the nicotinic acetylcholine receptor
(nAChR) has been a long standing goal in the design of selective drugs useful in implicated …

Molecular dynamics simulation of the Escherichia coli NikR protein: equilibrium conformational fluctuations reveal interdomain allosteric communication pathways

MJ Bradley, PT Chivers, NA Baker - Journal of molecular biology, 2008 - Elsevier
Escherichia coli NikR is a homotetrameric Ni2+-and DNA-binding protein that functions as a
transcriptional repressor of the NikABCDE nickel permease. The protein is composed of two …

GABA binding to an insect GABA receptor: a molecular dynamics and mutagenesis study

JA Ashby, IV McGonigle, KL Price, N Cohen… - Biophysical …, 2012 - cell.com
RDL receptors are GABA-activated inhibitory Cys-loop receptors found throughout the insect
CNS. They are a key target for insecticides. Here, we characterize the GABA binding site in …