Key Molecular Events in Neuron Function and Dysfunction
Our lab develops and uses multi-scale simulation and structural bioinformatics tools to gain insights on important molecular events in signaling pathways. This information may be of great help to provide mechanisms of drug actions and the effect of neurological disease-linked mutations.
The HIV-1 trans-activation responsive RNA (TAR) is located at the 5’-end of the viral transcripts. It forms a complex with the virally encoded Tat protein, which is crucial for HIV-1 replication. Upon Tat binding, TAR undergoes large conformational changes. How these conformational changes occur is still not fully clarified.
A small part of the group focuses on very basic processes, such as proton transport, which require a quantum mechanical description and very large computational resources, which are supported by several European supercomputing centers, in particular through the Partnership for Advanced Computing in Europe (PRACE) initiative.