Simulation methods for liquid–liquid phase separation of disordered proteins

Gregory L. Dignon, Wenwei Zheng, Jeetain Mittal

    Research output: Contribution to journalReview articlepeer-review

    60 Scopus citations


    Liquid–liquid phase separation of intrinsically disordered proteins (IDPs) and other biomolecules is a highly complex but robust process used by living systems. Drawing inspiration from biology, phase separating proteins have been successfully utilized for promising applications in fields of materials design and drug delivery. These protein-based materials are advantageous due to the ability to finely tune their stimulus-responsive phase behavior and material properties, and the ability to encode biologically active motifs directly into the sequence. The number of possible protein sequences is virtually endless, which makes sequence-based design a rather daunting task, but also attractive due to the amount of control coming from exploration of this variable space. The use of computational methods in this field of research have come to the aid in several aspects, including interpreting experimental results, identifying important structural features and molecular mechanisms capable of explaining the phase behavior, and ultimately providing predictive frameworks for rational design of protein sequences. Here we provide an overview of computational studies focused on phase separating biomolecules and the tools that are available to researchers interested in this topic.

    Original languageEnglish (US)
    Pages (from-to)92-98
    Number of pages7
    JournalCurrent Opinion in Chemical Engineering
    StatePublished - Mar 2019

    ASJC Scopus subject areas

    • Energy(all)


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