Replication Data for: "A Topological Data Analytic Approach for Discovering Biophysical Signatures in Protein Dynamics"

This repo contains data generated from the molecular dynamics (MD) simulations for the manuscript entitled: "A Topological Data Analytic Approach for Discovering Biophysical Signatures in Protein Dynamics". Molecular dynamic simulations were performed using Schrödinger's Desmond (release 2020-1) and GROMACS (release 2018-2). Furthermore, preprocessing steps for the protein structures resulting from MD simulations examined in the study were performed using Visual Molecular Dynamics (VMD) (version 1.9.3) and the Python library MDAnalysis (version 1.1.1). Scripts to reproduce the results in this paper are also publicly available and can be found at https://github.com/lcrawlab/SINATRA_Pro_Paper_Results. These data can also be downloaded from: https://www.dropbox.com/sh/l4fj3paagyrpu2f/AAA65_NbNaX5IUllrazScZo9a?dl=0.