Ensemble dichroic model peptide helicity estimator

Python script to estimate helical peptide helicity from measured molar residue ellipticity (MRE).

Requirements:

• installed python3
• standard libraries: numpy, scipy

Instructions for use:

1. Clone/download the repository. The folder should contain the python script (.py) along with folders Q_total and Q_double_H, that contain partition function polynomials needed for calculation.
2. Navigate to the folder using terminal/command line [ cd ./folder/folder/ ]
3. Run the script using python3 command [ python3 script.py ]
4. Define three requested input parameters: N (number of residues), temperature (in °C) and measured MRE (in deg cm² dmol^-1 per peptide unit)

OUTPUT (result): Program returns propagation parameter w and fractional helicity f_H.

Default parameters are those obtained from global fit of CD data (AAKAA_n series of peptides and CCs). See article "Estimation of peptide helicity from circular dichroism using the ensemble model ".