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

ABSTRACT: The most advanced structure prediction methods are powerless in exploring the conformational ensemble of disordered peptides and proteins and for this reason the "protein folding problem" remains unsolved. We present a novel methodology that enables the accurate prediction of spectroscopic fingerprints (circular dichroism, infrared, Raman, and Raman optical activity), and by this allows for "tidying up" the conformational ensembles of disordered peptides and disordered regions in proteins. This concept is elaborated for and applied to a dodecapeptide, whose spectroscopic fingerprint is measured and theoretically predicted by means of enhanced-sampling molecular dynamics coupled with quantum mechanical calculations. Following this approach, we demonstrate that peptides lacking a clear prope

SUBMITTER: Michaelis M 

PROVIDER: S-EPMC10430726 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature