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Mesoscale Model for Engineered Peptoid Materials

August 10, 2020

Zhao et al Highlight Graphic_Mesoscale M

New mesoscale model for peptoids enables direct simulation of poly-peptoid folding and assembly on previously inaccessible length and time scales.

Scientific Achievement

Development of a new mesoscale peptoid model compatible with popular MARTINI force fields for proteins, lipids, carbohydrates, and solvents.

Significance and Impact

Enables direct simulation of peptoid assembly on µs-ms time scales to engineer functional materials. 

Research Details

  • Peptoids are biocompatible sequence-defined polymers that can fold and assemble into functional tubes, sheets, and crystals.

  • Existing computer models cannot reach length and time scales required for assembly.

  • Rigorously parameterized, fast, and transferable mesoscale model compatible with existing MARTINI force fields.

  • Mesoscale model can access µs-ms time scales, enabling tool to predict and engineer peptoid assemblies.

  • Open source force field available to community.

Zhao, M., J. Sampath, S. Alamdari, G. Shen, C-L Chen, C.J. Mundy, J. Pfaendtner, and A.L. Ferguson. (2020). MARTINI-compatible coarse-grained model for the mesoscale simulation of peptoids. The Journal of Physical Chemistry B 124: 7745-7764. DOI: 10.1021/acs.jpcb.0c04567

Work performed at the University of Chicago, University of Washington, and Pacific Northwest National Laboratory

Thrust 1: Emergence of Order: Research


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