Mesoscale Model for Engineered Peptoid Materials
August 10, 2020
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
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Peptoids are biocompatible sequence-defined polymers that can fold and assemble into functional tubes, sheets, and crystals.
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Existing computer models cannot reach length and time scales required for assembly.
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Rigorously parameterized, fast, and transferable mesoscale model compatible with existing MARTINI force fields.
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Mesoscale model can access µs-ms time scales, enabling tool to predict and engineer peptoid assemblies.
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Open source force field available to community.