title: MD trajectories for "Communication Breakdown: Dissecting the COM Interfaces between the Subunits of Nonribosomal Peptide Synthetases"
author: Lewandowski, Józef R.
description: This dataset contains Amber MD trajectories for the MD simulations described in the manuscript "Communication Breakdown: Dissecting the COM Interfaces between the Subunits of Nonribosomal Peptide Synthetases" by Christopher D. Fage, Simone Kosol, Matthew Jenner, Carl Öster, Angelo Gallo, Milda Kaniusaite, Roman Steinbach, Michael Staniforth, Vasilios G. Stavros, Mohamed A. Marahiel, Max J. Cryle, and Józef R. Lewandowski published in ACS Catalysis (https://doi.org/10.1021/acscatal.1c02113). If you use these data please cite the original manuscript (follow the manuscript DOI for the final citation, which was not available at the time of publishing this data set).  To reduce their size the trajectories were stripped of water and ions. Only frames every 1 ns or 5 ns were saved. Please see the Supporting Information of the source manuscript for the conditions for the simulations. 