Using amino acids, short peptides and their derivatives, peptide nucleic acids, and other biomolecular building blocks, we investigate the molecular mechanisms of self-assembly and co-assembly. We examine how sequence, backbone modification, chirality, component ratios, and environment affect assembly pathways, hierarchical structures, and crystal packing. Integrating multiscale simulations with collaborative experiments, we connect molecular structure, assembly behavior, and material properties to explore mechanical, optoelectronic, catalytic, and stimuli-responsive materials. Studies of interfacial water structure, interfacial interactions, and their characterization provide a related foundation.
