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
đ° "From head to tail - Atomistic mechanism of long-range coupling from the cytosolic sensor domain to the selectivity filter in TREK K2P channels"
by đŹ 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
