Andrew Plested · @andrewplested
293 followers · 1229 posts · Server mstdn.science
Mugs for the course arrived! Looking forward to see how far they travel. #dynion #biophysics
Andrew Plested · @andrewplested
237 followers · 668 posts · Server mstdn.science
Quantum 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
#dynion #glutamate #IonChannel #moleculardynamics #QMMM #jcim #compchem #biophysics
Andrew Plested · @andrewplested
231 followers · 632 posts · Server mstdn.scienceCompare 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
#biophysics #moleculardynamics #dynion #electrophysiology #IonChannels #calcium #GlutamateReceptors