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BP: Fachverband Biologische Physik

BP 17: Protein Structure and Dynamics

BP 17.3: Talk

Wednesday, March 29, 2023, 15:30–15:45, BAR 0106

Local structure and dynamics of water molecules in FUS protein molecular condensates. — Daniel Chavez Rojas¹, •Joseph Rudzinski^1,2, and Martin Girard¹ — ¹Max Planck Institute for Polymer Research, Mainz, Germany — ²Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Germany

There is evidence that molecular condensates of the FUS protein play a role in the development of some neurodegenerative diseases like ALS. For this reason, understanding the molecular mechanism by which these condensates form at an atomistic level is of therapeutic interest. However, the molecular structure and water-protein interactions of these condensates is poorly understood. In this work, we utilize a multi-scale approach to generate FUS condensates at a sufficient scale with a coarse-grained model, followed by investigation of the atomic scale with shorter, fully-atomistic molecular dynamics simulations. As a result, we are able to efficiently characterize water-protein hydrogen bonding interactions, contacts, and water ordering around the individual amino acids of FUS proteins in the condensate versus in solution. The characterization of water-protein and protein-protein structure provides insights about the driving forces that promote the formation of these molecular condensates.