Dr. Ir. Bernd Ensing

Van 't Hoff Institute for Molecular Sciences
University of Amsterdam
Nieuwe Achtergracht 166
1018 WV Amsterdam

room: B6.36
phone: (+31) 20 525 5067
b.ensinguva.nl

Research Interests

Signal Transduction in Photoactive Proteins

Photoactive proteins are light sensors that allow plants to turn their leafs toward the sun and allow animals (and people) to see. They form the perfect study ground to understand how (sensor) proteins work, because they can simply be activated with a flash of (laser) light, after which their functioning is probed.

See also the research pages of Elske and Jocelyne.

Hybrid MD

We have developed a hybrid molecular dynamics method that is multiscale in both space and in time. This is particularly useful for large systems for which overall only a coarsegrained description is feasible. The hybrid MD method allows molecules to adapt their representation, between a fully atomistic and a coarsegrained resolution, on the fly in a smooth manner.

See also this research page or click here for an illustrative movie.

Finding the lowest free energy path

Chemical reactions are rare events on the picosecond time scale available to ab initio dynamics simulations. Using the metadynamics method we can nevertheless probe the multi-dimensional free energy landscape underlying (concerted) reactions. The lowest free energy path in this landscape provides important insight into the mechanism and rate of reactions.

Solvent effect on chemical reactions

PhD thesis work with prof. E.J. Baerends
Solvent effects can have a very large influence on the thermodynamics and the kinetics of chemical reactions in water. We used Car-Parrinello molecular dynamics simulations to study these effects on prototypical organic reactions and on certain transition metal catalyzed oxidation reactions (Fenton chemistry).