Prediction of phase-separation propensities of disordered proteins from sequence

Phase separation is one possible mechanism governing the selective cellular enrichment of biomolecular constituents for processes such as transcriptional activation, mRNA regulation, and immune signaling. Phase separation is mediated by multivalent interactions of macromolecules including intrinsically disordered proteins and regions (IDRs). Despite considerable advances in experiments, theory, and simulations, the prediction of the thermodynamics of IDR phase behavior remains challenging. We combined coarse-grained molecular dynamics simulations and active learning to develop a fast and accurate machine learning model to predict the free energy and saturation concentration for phase separation directly from…

• EM
  European Molecular Biology Organization

  Award: ALTF 810-2022
• AL
  American Lebanese Syrian Associated Charities
• NN
  Novo Nordisk Fonden

  Awards: NNF18OC0032608, NNF18OC0033950
• NI
  National Institutes of Health

  Award: R01NS121114