Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints
Open accessPublished version of a preprint
Abstract
Pairing experiments with simulations, we predict spectroscopic fingerprints, enhancing understanding of disordered peptides' conformational ensembles. This helps rationalize elusive structure-spectra relationships for these peptides and proteins.
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Cites
Highly accurate protein structure prediction with AlphaFold
Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., et al. (2021) · Nature · doi:10.1038/s41586-021-03819-2 · Cited by 43,764 · see citing works
The Protein-Folding Problem, 50 Years On
Dill, K. A., & MacCallum, J. L. (2012) · Science · doi:10.1126/science.1219021 · Cited by 1,699 · see citing works
AlphaFold and Implications for Intrinsically Disordered Proteins
Ruff, K. M., & Pappu, R. V. (2021) · Journal of Molecular Biology · doi:10.1016/j.jmb.2021.167208 · Cited by 635 · see citing works
Intrinsically disordered proteins play diverse roles in cell signaling
Bondos, S. E., Dunker, A. K., & Uversky, V. N. (2022) · Cell Communication and Signaling · doi:10.1186/s12964-022-00821-7 · Cited by 222 · see citing works
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
Tribello, G. A., Ceriotti, M., & Parrinello, M. (2012) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1201152109 · Cited by 202 · see citing works
Zhuang, W., Cui, R. Z., Silva, D.-A., & Huang, X. (2011) · The Journal of Physical Chemistry B · doi:10.1021/jp109592b · Cited by 70 · see citing works
Flagged first, then by citations
- Authors
- Michaelis, M., Cupellini, L., Mensch, C., Perry, C. C., Delle Piane, M., & Colombi Ciacchi, L.
- Affiliations
- University of Bremen (DE)
- University of Pisa (IT)
- University of Antwerp (BE)
- Hybrid Materials Interfaces Group, Faculty of Production Engineering, Bremen Center for Computational Materials Science, Center for Environmental Research and Sustainable Technology (UFT), and MAPEX Center for Materials and Processes, University of Bremen, Am Fallturm 1, Bremen 28359, Germany
- Corresponding author
- Cupellini, Lorenzo
- Venue
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2023
- Volume
- 14
- Issue
- 32
- Pages
- 8483-8496
- ISSN
- 2041-6520 (ISSN-L)
- 2041-6539
- PMC
- PMC10430726
- OpenAlex
- W4384914745
- Cited by
- 6
- References
- 6
- Citations by year
- 2026: 2 · 2025: 4
- FWCI
- 0.53
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- Chemical Science (publishedVersion, cc-by-nc)
- ChemRxiv (acceptedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by-nc)
- PubMed (publishedVersion)
- CINECA IRIS Institutial research information system (University of Pisa) (submittedVersion, cc-by-nc)
- PORTO@Iris (submittedVersion, cc-by-nc)
- Nottingham Trent University's Institutional Repository (Nottingham Trent Repository) (submittedVersion)
- Funders
- Deutsche Forschungsgemeinschaft (CO 1043/17-1, GRK 2247)
- Air Force Office of Scientific Research (FA9550-16-1-0213)
- Fonds Wetenschappelijk Onderzoek
- Vlaamse regering
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Physical Sciences › Chemistry › Spectroscopy › Molecular spectroscopy and chirality
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Chemical Synthesis and Analysis
- Keywords
- intrinsically disordered peptides, conformational ensembles, spectroscopic fingerprints, circular dichroism, infrared spectroscopy, Raman spectroscopy, Raman optical activity, enhanced sampling molecular dynamics, quantum chemical calculations, structure-spectra relationship, protein folding problem
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
