Secondary structure determines electron transport in peptides

Samajdar, Rajarshi; Meigooni, Moeen; Yang, Hao; Li, Jialing; Liu, Xiaolin; Jackson, Nicholas E.; Mosquera, Martín A.; Tajkhorshid, Emad; Schroeder, Charles M.

doi:10.1073/pnas.2403324121

Secondary structure determines electron transport in peptides

Journal Article · Thu Jul 25 04:00:00 EDT 2024 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.2403324121· OSTI ID:2406513

Samajdar, Rajarshi ^[1]; ^[2]; Yang, Hao ^[3]; Li, Jialing ^[1]; ^[4]; ^[5]; Mosquera, Martín A. ^[6]; ^[7]; ^[8]

Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717
Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Department of Biochemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, Department of Bioengineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801
Department of Chemical and Biomolecular Engineering; University of Illinois at Urbana-Champaign; Urbana; IL 61801; Beckman Institute for Advanced Science and Technology; University of Illinois at Urbana-Champaign; Urbana; IL 61801; Center for Biophysics and Quantitative Biology; University of Illinois at Urbana-Champaign; Urbana; IL 61801; Department of Materials Science and Engineering; University of Illinois at Urbana-Champaign; Urbana; IL 61801; Department of Chemistry; University of Illinois at Urbana-Champaign; Urbana; IL 61801

Proteins play a key role in biological electron transport, but the structure–function relationships governing the electronic properties of peptides are not fully understood. Despite recent progress, understanding the link between peptide conformational flexibility, hierarchical structures, and electron transport pathways has been challenging. Here, we use single-molecule experiments, molecular dynamics (MD) simulations, nonequilibrium Green’s function-density functional theory (NEGF-DFT), and unsupervised machine learning to understand the role of secondary structure on electron transport in peptides. Our results reveal a two-state molecular conductance behavior for peptides across several different amino acid sequences. MD simulations and Gaussian mixture modeling are used to show that this two-state molecular conductance behavior arises due to the conformational flexibility of peptide backbones, with a high-conductance state arising due to a more defined secondary structure (beta turn or 3 ₁₀ helices) and a low-conductance state occurring for extended peptide structures. These results highlight the importance of helical conformations on electron transport in peptides. Conformer selection for the peptide structures is rationalized using principal component analysis of intramolecular hydrogen bonding distances along peptide backbones. Molecular conformations from MD simulations are used to model charge transport in NEGF-DFT calculations, and the results are in reasonable qualitative agreement with experiments. Projected density of states calculations and molecular orbital visualizations are further used to understand the role of amino acid side chains on transport. Overall, our results show that secondary structure plays a key role in electron transport in peptides, which provides broad avenues for understanding the electronic properties of proteins.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0022035

OSTI ID:: 2406513

Alternate ID(s):: OSTI ID: 2578638

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 32 Vol. 121; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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