kast stefanTHEORETICAL PHYSICAL CHEMISTRY

Prof. Dr. Stefan M. Kast

Current position: Professor for Theoretical Physical Chemistry, TU Dortmund, Germany.
Group leader and Heisenberg fellow:
at TU Darmstadt, Germany.
Postdoc:
Dept. of Chemistry, University of Chicago, USA.
PhD: Physical Chemistry, TU Darmstadt, Germany.

Research Interest
• Theoretical and computational chemistry

• Statistical mechanics of liquids and solutions
• Electronic structure in solution
• Membrane proteins and ion channels
• Protein-ligand interactions
• Tautomers and protonation states of small molecules

Techniques
• Integral equation theory

• Molecular dynamics simulations
• Quantum chemistry

Selected reading
Kast SM, Kloss T. Closed-Form Expressions of the Chemical Potential for Integral Equation Closures with Certain Bridge Functions. J Chem Phys 2008, 129, 236101.


Tayefeh S, Kloss T, Kreim M, Gebhardt M, Baumeister D, Hertel B, Richter C, Schwalbe H, Moroni A, Thiel G, Kast SM. Model Development for the Viral Kcv Potassium Channel. Biophys J 2009, 96, 485-498.

Kast SM, Heil J, Güssregen S, Schmidt KF. Prediction of Tautomer Ratios by Embedded Cluster Integral Equation Theory. J Comput Aided Mol Des 2010, 24, 343-353.

Kast SM, Kloss T, Tayefeh S, Thiel G. A Minimalist Model for Ion Partitioning and Competition in a K+ Channel Selectivity Filter. J Gen Physiol 2011, 138, 371–373.

Hoffgaard F, Heil J, Kast SM. Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models. J Chem Theory Comput 2013, 9, 4718–4726.

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