Molecular dynamics dataset of Trypsin-Benzamidine

<p>This dataset contains all-atom molecular dynamics trajectories of&nbsp;Trypsin-Benzamidine. All details regarding the molecular dynamics setup are given in references [1, 2]. The dataset consists of two parts&nbsp;and comes with a time step of&nbsp;100 ps.</p> <p><strong>long-trajs.tar</strong>:&nbsp;cumulative of 100 &micro;s of MD data in trajectories of 48 x 2 &micro;s and 4 x 1 &micro;s. Generated&nbsp;and used in&nbsp;[1].</p> <p><strong>gpugrid-trajs.tar</strong>: cumulative of 49.5 &micro;s&nbsp;of MD data in trajectories of 495 x 100 ns. Generated for [2] and used in [1, 2].</p> <p>[1]&nbsp;Plattner, N.; No&eacute;, F. Protein Conformational Plasticity and Complex Ligand-Binding Kinetics Explored by Atomistic Simulations and Markov Models.&nbsp;<em>Nature Communications</em>&nbsp;<strong>2015</strong>,&nbsp;<em>6</em>, 7653.&nbsp;<a href="https://doi.org/10.1038/ncomms8653">https://doi.org/10.1038/ncomms8653</a>.&nbsp;</p> <p>[2] Buch, I.; Giorgino, T.; De Fabritiis, G. Complete Reconstruction of an Enzyme-Inhibitor Binding Process by Molecular Dynamics Simulations.&nbsp;<em>Proc. Natl. Acad. Sci. U.S.A.</em>&nbsp;<strong>2011</strong>,&nbsp;<em>108</em>&nbsp;(25), 10184&ndash;10189.&nbsp;<a href="https://doi.org/10.1073/pnas.1103547108">https://doi.org/10.1073/pnas.1103547108</a>.</p>