Dipartimento di
Ingegneria Meccanica e Aerospaziale

Seminar of Dr. Simone Furini "Analyses of conduction and inactivation in k+ channels by molecular dynamics simulations”
Abstract: Since the release of the first atomic structure of a K+-selective ion channel, back in 1998, Molecular Dynamics (MD) simulations have been one of the elected methods for analyzing the atomic mechanisms of conduction and selectivity. Nowadays, it is possible to simulate conduction in K+-channels at ion concentration and membrane potentials close to physiological conductions. Taking advantage of this possibility we estimated Markov State Models that describe conduction events in different potassium channels.
We found that, at odds with the current paradigm, each K+-channel displays a characteristic permeation mechanism, with possible implications on both the channel conductance and its inactivation properties. In this seminar, I will discuss the current models of ion conduction across potassium channels, and how the dynamics of the pore region depends on the force field (CHARMM or AMBER) adopted in MD simulations.
 
When: Thursday the 27th of October 2022  at 11
Location: Aula Didattica Palazzina E
Dipartimento di Ingegneria Meccanica e Aerospaziale - Via Eudossiana 18, Roma