Beautiful study from my colleagues in the #dynion consortium about potassium #IonChannels gating by the ion selectivity filter. The connection of the membrane interaction, phosphorylation and conduction is very elegant.
From: @bioRxiv_biophys
https://botsin.space/@bioRxiv_biophys/111203076129003019
📰 "From head to tail - Atomistic mechanism of long-range coupling from the cytosolic sensor domain to the selectivity filter in TREK K2P channels"
by 🔬 Tuerkaydin, B., Schewe, M., Riel, E., Schulz, F., Biedermann, J., Baukrowitz, T., Sun, H.
#bioRxiv #biophysics http://biorxiv.org/cgi/content/short/2023.10.06.561191v1?rss=1
Mugs for the course arrived! Looking forward to see how far they travel.
#dynion #biophysicsQuantum mechanics of hydrated calcium in GluA2! Fun Collaboration as part of the #dynion @dfg_public research group.
Mechanism of Calcium Permeation in a #Glutamate Receptor #IonChannel #MolecularDynamics #QMMM
https://pubs.acs.org/doi/10.1021/acs.jcim.2c01494
Vol63 Issue4 #JCIM #compchem
#biophysics
Compare with simulations on AMPARs (using the multisite model) where we readily see Ca2+ permeation, and confirmed water statistics and polarisation effects with QM/MM.
In classical force fields, calcium doesn't move, it just gets stuck (see: https://www.nature.com/articles/s41467-020-14573-w). In contrast, the multisite model is accurate in energy and validated in hydration statistics.
https://chemrxiv.org/engage/chemrxiv/article-details/631f1665faf4a4165e0f0d5f
#biophysics #GlutamateReceptors #MolecularDynamics #dynion #Electrophysiology #ionchannels #calcium
The Ca2+ permeation mechanism of the ryanodine receptor revealed by a multi-site ion model - Nature Communications
Although the permeation mechanisms for K+ and Na+ channels have been extensively studied, the ion permeation mechanism through Ca2+ channels was largely unknown. Here the authors develop a multisite Ca2+ model that can be used in the framework of classical MD simulations to study Ca2+ in a quantitative manner, and use it to investigate the ion permeation mechanism of the ryanodine receptor 1.
Andrew Plested
