Protein Structure and Conformation Analysis using Topological Summary Statistics.
The purpose of this repo is to provide the exact scripts/code used to produce to the simulation and real data results in the SINATRA Pro manuscript. Data generated from the molecular dynamics (MD) simulation can be downloaded from the Harvard Dataverse.
Wai Shing Tang*, Gabriel Monteiro da Silva*, Henry Kirveslahti, Erin Skeens, Bibo Feng, Timothy Sudijono, Kevin K. Yang, Sayan Mukherjee, Brenda Rubenstein, and Lorin Crawford. Topological data analytic approach for discovering biophysical signatures in protein dynamics. PLOS Computational Biology. 18(5): e1010045.