An integrative characterisation of proline cis and trans conformers in a disordered peptide

These metadynamic molecular dynamics simulations, nuclear magnetic resonance spectroscopy (NMR), and small-angle X-ray scattering (SAXS) data support the findings of the manuscript entitled 'An integrative characterisation of proline cis and trans conformers of a disordered peptide' by Pettitt et al. DOI: 10.1016/j.bpj.2024.09.028

This repository contains:

1. Metadynamic_simulations directory containing two subdirectories. Analysis contains the scripts and data to repeat the metadynamics simulations analysis and reproduce the simulation figures. PLUMED_input_files contains the files to rerun the metadynamics simulations.
2. NMR directory contains scripts to reproduce all NMR figures in the manuscript.

If you find bugs please email alicepettitt98@gmail.com