Lillian Chong Assistant Professor of Chemistry

Computer simulations of protein-based switches

Keywords: molecular simulations; protein switches

We have been working to identify principles that are critical for the design of protein-based conformational switches. These switches, if functioning properly, should adopt distinct “active” and “inactive” conformations in response to a target signal such as ligand binding or covalent modification. A major hurdle to the design of these switches is the fact that most proteins do not undergo a significant conformational change in response to their target signal. Although a number of creative strategies have been developed for introducing allostery into a protein, the design of allosteric switches is still an unsolved problem, involving a significant amount of guesswork. To tackle this problem, we have been using molecular simulations to directly visualize the dynamics of current switch designs and identify features that are critical for conformational switching. Results might provide insights that can aid the design of protein switches for applications such as biosensors and biomaterials.

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