Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation
Kirill Shmilovich, Rachael A. Mansbach, Hythem Sidky, Olivia E. Dunne, Sayak Subhra Panda, John D. Tovar, Andrew L. Ferguson
Abstract
= 8000 possible sequences. By direct simulation of only 2.3% of this space, we identify molecules predicted to exhibit superior assembly relative to those reported in prior work. Spectral clustering of the top candidates reveals new design rules governing assembly. This work establishes new understanding of DXXX-OPV3-XXXD assembly, identifies promising new candidates for experimental testing, and presents a computational design platform that can be generically extended to other peptide-based and peptide-like systems.
Topics & Concepts
TripeptideConjugated systemOligopeptideStackingMolecular dynamicsPeptideMoleculeChemistryNanotechnologySelf-assemblyCombinatorial chemistryBiomoleculeBiological systemMaterials scienceComputational chemistryPolymerOrganic chemistryBiologyBiochemistrySupramolecular Self-Assembly in MaterialsPolydiacetylene-based materials and applicationsChemical Synthesis and Analysis