Molecular dynamics dataset of barnase-barstar

This dataset contains all-atom molecular dynamics trajectories of barnase with its inhibitor barstar. All details regarding the molecular dynamics setup are given in reference [1]. The dataset consists of three parts and comes with a time step of 1 ns. <strong>amber-adaptive.tar: </strong>adaptive MD trajectories using Amber ff99SB. Cumulative length of about 0.3 ms. <strong>amber-gpugrid,.tar: </strong>longer simulations computed on GPUgrid, using Amber ff99SB. Cumulative length of about 1.7 ms. <strong>charmm-adaptive.tar: </strong>adaptive MD trajectories using CHARMM36. Cumulative length of about 0.5 ms. [1] Plattner, N.; Doerr, S.; Fabritiis, G. D.; Noé, F. Complete Protein–Protein Association Kinetics in Atomic Detail Revealed by Molecular Dynamics Simulations and Markov Modelling. <em>Nature Chemistry</em> <strong>2017</strong>, <em>9</em> (10), 1005. https://doi.org/10.1038/nchem.2785.