Data for the paper 'Membrane-Like Interfaces Modulate the Conformational Behavior of Cyclic Peptides with Impact on Their Passive Permeability'
This repository contains the structure and topology files for the simulation software GROMACS (https://www.gromacs.org/) of the 8 CDPs in the closed and major open conformation of the paper 'Membrane-Like Interfaces Modulate theConformational Behavior of Cyclic Peptides withImpact on Their Passive Permeability'. It also contains a sample jupyter notebooks for the Markov State Model analysis of CDP 1.
Further information and requests for custom scripts and trajectories should be directed to the corresponding author (Prof. Sereina Riniker, sriniker@ethz.ch).