MD trajectories for "Communication Breakdown: Dissecting the COM Interfaces between the Subunits of Nonribosomal Peptide Synthetases"

<p>This dataset contains Amber&nbsp;MD trajectories for the MD simulations described in the manuscript &quot;Communication Breakdown: Dissecting the COM Interfaces between&nbsp;the Subunits of Nonribosomal Peptide Synthetases&quot; by&nbsp;Christopher D. Fage,&nbsp;Simone Kosol, Matthew Jenner, Carl &Ouml;ster, Angelo Gallo, Milda Kaniusaite,&nbsp;Roman Steinbach, Michael Staniforth, Vasilios G. Stavros, Mohamed A. Marahiel, Max J. Cryle, and J&oacute;zef R. Lewandowski published in ACS Catalysis (<a href="https://doi.org/10.1021/acscatal.1c02113">https://doi.org/10.1021/acscatal.1c02113</a>). 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).&nbsp;</p> <p>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.&nbsp;</p>