Self-assembled Peptide-pi-electron Supramolecular Polymers for Bioinspired Energy Harvesting, Transport and Management

Project Personnel

John Tovar

Principal Investigator

Johns Hopkins University


Andrew Ferguson

University of Chicago


Howard Katz

Johns Hopkins University


Funding Divisions

Division of Materials Research (DMR), Division of Chemistry (CHE), Office of Multidisciplinary Activities (OMA)

Nature exquisitely controls the arrangement of key pigments during photosynthesis to harness solar energy. Exerting reliable control over engineered molecular materials in the crucial 10-100 nanometer regime, thousands of times smaller than a millimeter, remains a challenge. This project develops functional molecular superstructures via molecular synthesis, biologically inspired self-assembly, electronic measurements, molecular simulation, and data-driven molecular discovery and engineering. The PIs guide the next generation of materials and data scientists of diverse socio-economic background while promoting tight integration and mutually reinforcing feedback between computation and experiment towards the discovery and development of multi-molecule assemblies with tailored structure and function.


Computational discovery of high charge mobility self-assembling π-conjugated peptides
K. Shmilovich, Y. Yao, J. D. Tovar, H. E. Katz, A. Schleife, and A. L. Ferguson
Hybrid computational–experimental data-driven design of self-assembling π-conjugated peptides
K. Shmilovich, S. S. Panda, A. Stouffer, J. D. Tovar, and A. L. Ferguson
Computationally Guided Tuning of Peptide-Conjugated Perylene Diimide Self-Assembly
S. S. Panda, K. Shmilovich, N. S. M. Herringer, N. Marin, A. L. Ferguson, and J. D. Tovar
Effect of Core Oligomer Length on the Phase Behavior and Assembly of π-Conjugated Peptides
E. R. Jira, K. Shmilovich, T. S. Kale, A. Ferguson, J. D. Tovar, and C. M. Schroeder
Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation
K. Shmilovich, R. A. Mansbach, H. Sidky, O. E. Dunne, S. S. Panda, J. D. Tovar, and A. L. Ferguson
Torsional Impacts on Quaterthiophene Segments Confined within Peptidic Nanostructures
T. S. Kale, H. A. M. Ardoña, A. Ertel, and J. D. Tovar

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Designing Materials to Revolutionize and Engineer our Future (DMREF)