Title:	Oligomerisation dynamics in citrate synthase complexes
DNr:	SNIC 2021/5-444
Project Type:	SNIC Medium Compute
Principal Investigator:	Erik Marklund <erik.marklund@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2022-01-14 – 2023-02-01
Classification:	10603
Homepage:	https://kemi.uu.se/bmc/research/biochemistry/research-areas/structural-dynamics
Keywords:

Abstract

A close collaborator has identified an enzyme with unique complexation dynamics, and we plan to run MD simulations to understand the structural underpinnings for those dynamics. We have run benchmark simulations and found that the Tetralith GPU nodes give a considerably better throughput compared to Rackham. We will explore the free-energy differences between the conformations of hexameric citrate synthase, which will serve to reject corroborate our leading hypothesis to why the enzyme has such unusual dynamics on a larger scale.