title: Two-dimensional near ultraviolet (2DNUV) spectroscopic probe of structural-dependent exciton dynamics in a protein.
abstract: Understanding the exciton dynamics in biological systems is crucial for the manipulation of their function. We present a combined quantum mechanics (QM) and molecular dynamics (MD) simulation study that demonstrates how coherent two-dimensional near-ultraviolet (2DNUV) spectra can be used to probe the exciton dynamics in a mini-protein, Trp-cage. The 2DNUV signals originate from aromatic transitions that are significantly affected by the couplings between residues, which determine exciton transport and energy relaxation. The temporal evolution of 2DNUV features captures important protein structural information, including geometric details and peptide orientations.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China , Hefei, 230026, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Li
authors.forename: Mingsen
authors.initials: M
authors.lastname: Deng
authors.forename: Dmitri V
authors.initials: DV
authors.lastname: Voronine
authors.forename: Shaul
authors.initials: S
authors.lastname: Mukamel
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
mesh_terms: D002942:Circular Dichroism; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry; D056951:Photoelectron Spectroscopy; D011506:Proteins / Q000737:chemistry*; D011994:Recombinant Proteins / Q000737:chemistry; D014466:Ultraviolet Rays
chemical_list: D010455:Peptides; D011506:Proteins; D011994:Recombinant Proteins; C476389:TC5b protein, synthetic