The SFB 1078 kindly invites you to the the following colloquium talk, hosted by Dr. Han Sun (FMP Berlin):

Prof. Lucie Delemotte (Department of Applied Physics, KTH Royal Institute of Technology, Stockholm, SE)

Title: Leveraging the synergy between molecular dynamics simulations and wet-lab experiments to understand ion channels in all their complexity

Abstract: Ion channels play a crucial part in orchestrating cellular excitability, their dysfunction leads to many diseases and they are prime drug targets because of their physiological relevance and their accessibility from the extracellular medium.KcsA is a bacterial potassium selective channel often used as a prototype because of its simple structure, its well documented structural properties and the transferability of the findings to other more complex potassium channels. Despite this, details of its function remain a topic of debate.I review here the use of molecular dynamics simulations, including enhanced sampling protocol and data analysis, in conjunction with experimental methods such as solid-state NMR and electrophysiology to investigate a few aspects of the structure/function relationship of KscA that remain poorly resolved. In the first part of the talk, I tackle the issue of resolving the open state conformational ensemble, which has eluded decades of work using traditional structural biology techniques. In the second, I describe our efforts to understand the role played by lipids in modulating channel function.This talk summarizes our recent efforts to leverage the power of combining MD simulations and experimental techniques to work out mechanistic details of the function of the bacterial channel KcsA, and learn lessons about methodological developments we can transfer to other biological systems.