Evidence map›Paper›PMID 39052850›Full record

ArticleProceedings of the National Academy of Sciences of the United States of America2024

Secondary structure determines electron transport in peptides.

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

Abstract read
In one paragraph

Article in Proceedings of the National Academy of Sciences of the United States of America, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.

0numbers the graph read from it
0cells of the map it votes in
10citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

10 citing papers in PubMed.

  1. Role of stereochemistry on electron transport in peptides.bioRxiv : the preprint server for biology · 2026
    Article
  2. Article
  3. Review
  4. Single-Molecule Electron Transport in Peptoids.The journal of physical chemistry. B · 2026
    Article
  5. Article
  6. Aromatic Amide Foldamers Show Conformation-Dependent Electronic Properties.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025
    Article
  7. Article
  8. Article
  9. Article
  10. Secondary structure determines electron transport in peptides.Proceedings of the National Academy of Sciences of the United States of America · 2024
    Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

9 authors.

Rajarshi Samajdar *Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.
Moeen Meigooni *Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.ORCID 0009-0009-0588-3766
Hao YangBeckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.
Jialing LiDepartment of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.
Xiaolin LiuDepartment of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.ORCID 0000-0002-6909-117X
Nicholas E JacksonBeckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.ORCID 0000-0002-1470-1903
Martín A MosqueraDepartment of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717.
Emad TajkhorshidBeckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801.ORCID 0000-0001-8434-1010
Charles M SchroederDepartment of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801.ORCID 0000-0001-6023-2274

Funding

WHOLE CELL SIMULATIONP41GM104601 · NIGMS · UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN · PI TAJKHORSHID, EMAD · 2012 to 2021
$19.0M
Resource for Macromolecular Modeling and VisualizationR24GM145965 · NIGMS · UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN · PI Emad Tajkhorshid · 2022 to 2026
$6.2M
DOD | USA | AFC | CCDC | Army Research Office (ARO) W911NF-22-2-0246DOE | Office of Science (SC) DE-SC0022035NIGMS NIH HHS P41 GM104601NIGMS NIH HHS R24 GM145965
6 · The paper itself

Abstract

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

Indexed as

Molecular Dynamics SimulationPeptidesProtein Structure, SecondaryElectron TransportHydrogen BondingPeptidesbiological electron transportmolecular dynamics simulationspeptide secondary structurequantum mechanical calculationssingle-molecule charge transport

Identifiers

PMID39052850
PMCPMC11317557

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LicenceCC BY
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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.