Molecular Modelling Of Ion Channels

We use computational methods (including homology modelling, molecular dynamics simulations, docking investigations etc.) to explore the relationship between structure, function and dynamics of ion channels. We currently focus on several distinct ion channel families including K+, Ca2+ and Nav channels.
The three-dimensional architecture of several of these channels has been revealed by X-ray crystallography allowing detailed insights into the structure of these channels. Although there is an increasing amount of structural information available, many questions concerning the dynamics associated with gating, selectivity and ligand binding remain unknown.
Computer simulations allow us to simulate the motions of these proteins and to explore the relationship between (static) structure and dynamic function.

Current Funding:

  1. FWF doctoral program "Molecular Drug Targets" grant W1232
  2. e-rare2: "Sulfonylurea to treat Cantú syndrome" , 2015-2017, FWF
  3. Grant H-304013/2014 from the Wiener Hochschuljubilaumsstiftung, City of Vienna 

Research projects:
Modulation of hERG and hEAG K+ channels by small molecules
Inhibition of cardiac inward rectifier K+ channels by small molecules
Selectivity and conductance of sodium and calcium channels
Gating simulations of ion channels
Sulfonylurea to treat Cantú syndrome


Group members:

  • Anna Weinzinger (Group leader, MolTag faculty member)
  • Eva-Maria Plessl (Zangerl) (Postdoc, shared with Prof. Hering)
  • Harald Bernsteiner (MolTag PhD student)
  • Xingyu Chen (MolTag PhD student)
  • Milica Skenderovic (master student)
  • Michael Derflinger (master student)
  • Michael Bründl (master student)

Former members:

  • Mona Abdelghani (visiting student)
  • Song Ke (MolTag PhD student)
  • Tobias Linder (MolTag PhD student)
  • Kirsten Knape

(From left: Eva-Maria Zangerl, Anna Weinzinger, Tobias Linder & Song Ke)