Research data supporting: "Extended sampling of macromolecular conformations from uniformly distributed points on multidimensional normal mode hyperspheres"

This repository contains protein structures generated by the approach "distributed points Molecular Dynamics using Normal Modes" (dpMDNM). dpMDNM is an enhanced-sampling approach that allows large protein conformational sampling based on normal mode (NM) vector combinations.

Input parameter and equilibrated files for Lysozyme and CYP3A4 are provided, including their respective ensemble of structures after conformational exploration combining from 2 to 8 NMs.

For more information, please visit the dpMDNM GitHub repository.