Chris Oostenbrink

@[email protected]
46 Followers
32 Following
33 Posts
We use computers to study the behavior of molecules. With simulations we zoom in on individual molecules and see how they move at really short times.
https://boku.ac.at/en/map/mms
Websitehttps://boku.ac.at/en/map/mms
ORCIDhttps://orcid.org/0000-0002-4232-2556
Chris OostenbrinkDec 15, 2022

I'm very excited to share our latest publication with Oriol Gracia Carmona. We revisited the binding affinity of small molecules to the T4 Lysozyme L99A mutant, which has been well studied before. Using accelerated enveloping-distribution sampling (A-EDS), we observe good sampling of the orthogonal degrees of freedom and obtain a very good correlation against experimental binding affinities with only very little simulation time. We also explore the possibility of using A-EDS in a virtual screening mode, to just identify the most promising molecules from the series. Check it out!

@compchem

https://pubs.acs.org/doi/10.1021/acs.jcim.2c01272

Chris OostenbrinkDec 7, 2022

Today, we celebrated the official opening of our new CD laboratory. Together with the university of Vienna, BASF and Boehringer Ingelheim, we will develop new methods to describe molecular interactions and to design new active molecules.

https://boku.ac.at/news/newsitem/72150 (in German)

Neues Christian Doppler Labor

BOKU beteiligt sich an CD Labor für Molekulare Informatik der Uni Wien mit Forschung an Molekülstruktur-basierten Verfahren.

Chris OostenbrinkNov 6, 2022
#introduction Hi! I'm Chris and I am heading the Institute for Molecular Modeling and Simulation at #BOKU in beautiful #Vienna. We use molecular simulations to study (bio)molecules. We like to develop new methods and apply these to all kinds of systems, from (glycosylated) proteins to soil organic matter. Free energies always seem to play a role.