Conformation and phase behavior of intrinsically disordered proteins from molecular simulations

  • Date: Feb 8, 2023
  • Speaker: Daniela Janka Bauer
Intrinsically disordered proteins (IDPs) are an essential component for the formation of membraneless organelles (MLOs), which play key functional and regulatory roles in the human body. MLOs can form and dissolve spontaneously over time via liquid-liquid phase separation, but their phase behavior can alter due to mutations in the sequence of amino acids, causing severe diseases such as cancer and various neurodegenerative diseases. We use molecular dynamics simulations to study the chain conformations and phase behavior of chosen IDPs and their mutated variants. In this context I will introduce the coarse-grained implicit solvent hydrophobicity scale (HPS) model and talk about the role of aromatic residues in the formation of condensates.
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