Molecular dynamics dataset of barnase-barstar

<p>This dataset contains all-atom molecular dynamics trajectories of&nbsp;barnase with its inhibitor barstar. All details regarding the molecular dynamics setup are given in reference&nbsp;[1]. The dataset consists of three parts&nbsp;and comes with a time step of&nbsp;1 ns.</p> <p><strong>amber-adaptive.tar:&nbsp;</strong>adaptive MD trajectories using&nbsp;Amber ff99SB. Cumulative length of about 0.3 ms.</p> <p><strong>amber-gpugrid,.tar:&nbsp;</strong>longer simulations&nbsp;computed on GPUgrid, using&nbsp;Amber ff99SB. Cumulative length of about 1.7 ms.</p> <p><strong>charmm-adaptive.tar:&nbsp;</strong>adaptive MD trajectories using CHARMM36. Cumulative length of about 0.5 ms.</p> <p>[1]&nbsp;Plattner, N.; Doerr, S.; Fabritiis, G. D.; No&eacute;, F. Complete Protein&ndash;Protein Association Kinetics in Atomic Detail Revealed by Molecular Dynamics Simulations and Markov Modelling.&nbsp;<em>Nature Chemistry</em>&nbsp;<strong>2017</strong>,&nbsp;<em>9</em>&nbsp;(10), 1005.&nbsp;<a href="https://doi.org/10.1038/nchem.2785">https://doi.org/10.1038/nchem.2785</a>.</p>