Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints

Author:

Michaelis Monika12ORCID,Cupellini Lorenzo3ORCID,Mensch Carl4,Perry Carole C.2ORCID,Delle Piane Massimo15ORCID,Colombi Ciacchi Lucio1

Affiliation:

1. 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

2. Biomolecular and Materials Interface Research Group, Interdisciplinary Biomedical Research Centre, School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, UK

3. Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via G. Moruzzi 13, Pisa I-56124, Italy

4. Molecular Spectroscopy Research Group, Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, Antwerp 2020, Belgium

5. Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, Torino 10129, Italy

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.

Funder

Deutsche Forschungsgemeinschaft

Air Force Office of Scientific Research

Fonds Wetenschappelijk Onderzoek

Vlaamse regering

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Reference80 articles.

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