Title:	Modelling of transient protein-protein interactions relevant for human health
DNr:	NAISS 2024/6-185
Project Type:	NAISS Medium Storage
Principal Investigator:	Björn Wallner <bjorn.wallner@liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-06-27 – 2025-07-01
Classification:	10203 10610 10601
Keywords:

Abstract

Proteins are key players in virtually all biological events and accomplish their function as part of larger protein complexes. Unfortunately, compared to structure determination of individual proteins, structural characterization protein-protein interactions is much more difficult and is a major challenge in structural biology. We will use the current allocation to develop a metod that searches for multimeric structural templates. That can be used to narrow the search space in the AI models we are running on Berzelius. We will also use the allocation to perform MD simulation starting form several seed states generated using our AI method. These will be analyzed using monte carlo state modeling. In the applied part of the project we aim to analyze the interaction networks of and their role in human health and disease: the oncoprotein MYC, the recently identified DIORA1 in autoimmune disease, TP53BP1 and Aurora in cancer. In addition, we will also use the storage to run AlphaFold2 multiple sequence alignment, and inference. We also have workflow where we run the multiple sequence alignments (which do not benefit from GPU) on tetralith, and transfer them to Berzelius, for the inference on GPU.