bettinakeller - Network

We currently have a Post-Doc position available at @FU_Berlin within CRC 1114 (http://mi.fu-berlin.de/en/sfb1114/), focusing on the...

We currently have a Post-Doc position available at @FU_Berlin
within CRC 1114 (http://mi.fu-berlin.de/en/sfb1114/), focusing on the development and application of path-reweighting methods for rare-event simulations.

https://www.bcp.fu-berlin.de/en/chemie/chemie/forschung/PhysTheoChem/agkeller/Positions/index.html

Sampling or grids? Here is a review of path reweighting and the square-root approximation - for those interested in reweighting of rare...

Sampling or grids? Here is a review of path reweighting and the square-root approximation - for those interested in reweighting of rare events in molecular simulations. Thanks to Luca Donati and Marcus Weber for this collaboration!
#CompChem https://doi.org/10.1063/5.0127227

Fluorine alters the stability of trypsin-BPTI complexes. Is water in the binding pocket responsible? We combined MD simulation with...

Fluorine alters the stability of trypsin-BPTI complexes. Is water in the binding pocket responsible? We combined MD simulation with experiment to find out. #CompChem #fluorine @leonwehrhan @JLeppkes @n_dimos @KokschGroup @JPhysChem @fubcp https://pubs.acs.org/doi/10.1021/acs.jpcb.2c05496