Machine-learned coarse-grained molecular dynamics of molecular complexes (A12)

• Subject Area: Biophysics
• Term: since 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 278001972

Project A12 focuses on the quantitative modelling of protein complexes and assemblies for three different molecular processes with the analysis comprising: (i) the dynamics and interactions of the protein complexin as part of the synaptic exocytic mechanism; (ii) the catalyzed exchange and binding specificities of peptides bound to proteins of the Major Histocompatibility Complex and (iii) the interactions of substrate proteins of the palmitoyltransferases of the DHHC family. To reach time and length scale that are biologically relevant, we use a combination of atomistic and coarse-grained models designed by machine learning, in collaboration with our experimental counterparts.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 186: Molecular Switches: Spatio-temporal Control of Cellular Signal Transmission
• Applicant Institution: Freie Universität Berlin
• Project Heads: Professorin Cecilia Clementi, Ph.D.; Professor Dr. Frank Noé, until 9/2022; Dr. Nuria Plattner, until 6/2020