“Understanding PTM Impact on Microbial Amyloid Proteins Through Molecular Simulation
This project aims to delve into the molecular mechanisms of microbial amyloid proteins, particularly focusing on the role of post-translational modifications (PTMs) in these processes. Applying a comprehensive approach, researchers will use a transferable coarse-grained biomolecular simulation package to examine protein–protein interaction properties at interfaces. These interactions are pivotal in various microbial functions such as toxicity, signaling, and biofilm formation in plant-associated microbial communities. Researchers will integrate EMSL’s Python-based workflow with the Associative-memory, Water-mediated, Structure, and Energy Model (AWSEM) to predict protein structures and folding patterns for an intuitive analysis, especially for PTM-specific regulation. ”