Supporting data for: The reaction mechanism of the Ideonella sakaiensis PETase enzyme

Simulation data, scripts, and other supporting data for transition path sampling studies conducted as part of:

The reaction mechanism of the Ideonella sakaiensis PETase enzyme

By authors: Tucker Burgin, Benjamin C. Pollard, Brandon C. Knott, Heather B. Mayes, Michael F. Crowley, John E. McGeehan, Gregg T. Beckham, H. Lee Woodcock

Published in Communications Chemistry, 2024

This repository does not contain the aimless shooting coordinate files for each step. Those will be published separately here (for acylation) 10.5281/zenodo.10854858 and here (for deacylation) 10.5281/zenodo.10913134.