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.
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.
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.