Rachael Mansbach’s paper on coarse-grained simulation of self-assembling π-conjugated peptides published in J. Phys. Chem. B

Rachael’s paper “Coarse-grained molecular simulation of the hierarchical self-assembly of π-conjugated optoelectronic peptides” has been published in J. Phys. Chem. B (http://dx.doi.org/10.1021/acs.jpcb.6b10165). This work supported by DOE/BES describes the development of a coarse-grained molecular model for a prototypical π-conjugated oligopeptide Asp-Phe-Ala-Gly-OPV3-Gly-Ala-Phe-Asp (DFAG-OPV3-GAFD) comprising two symmetric peptide wings and an OPV3 (distyrylbenzene) aromatic core. Our efficient coarse-grained model enables us to directly simulate the self-assembly of hundreds of molecules over hundreds of nanoseconds to resolve a hierarchical assembly process in which peptides form into short stacks with aligned aromatic cores, followed by ellipsoidal aggregates, and finally a fractal network of dimensionality ~1.5. We also demonstrate that aggregation is effectively irreversible and well modeled by a Smoluchowski coagulation process. By parameterizing the coagulation kernel against our simulation data, we predict the aggregation kinetics at arbitrarily long length and time scales. Congratulations, Rachael!