This is the home page of the work group of Prof. Dr. Stefan M. Kast, Fakultät Chemie der Technischen Universität Dortmund.

The focus of our research activities is the development of novel concepts and methods in the area of molecular theory for condensed phase systems. These conceptual developments aim at extending the capabilities of molecular modeling and simulation towards length and time scales that are relevant for complex, particularly biological systems. In combination with simulation we use a number of other computational techniques, ranging from quantum chemistry up to statistical-mechanical theory.

Our most important methodical platform is integral equation theory in various incarnations. Numerical solutions to these theories yield approximate distribution functions, for instance for solvent particles around solute molecules. From these data we can compute various thermodynamic properties.

The figure on the right shows the potassium density as calculated from a 3D RISM theory around a model of the Kcv potassium channel, visualized using the volume rendering engine of MOLCAD. The Kcv model has been created by homology modeling based on the KirBac1.1 structure, followed by extensive molecular dynamics simulations for refinement. Density increases from transparent (bulk value) over grey and yellow to red.