Molecular dynamics dataset of Trypsin-Benzamidine

This dataset contains all-atom molecular dynamics trajectories of Trypsin-Benzamidine. All details regarding the molecular dynamics setup are given in references [1, 2]. The dataset consists of two parts and comes with a time step of 100 ps.

long-trajs.tar: cumulative of 100 µs of MD data in trajectories of 48 x 2 µs and 4 x 1 µs. Generated and used in [1].

gpugrid-trajs.tar: cumulative of 49.5 µs of MD data in trajectories of 495 x 100 ns. Generated for [2] and used in [1, 2].

[1] Plattner, N.; Noé, F. Protein Conformational Plasticity and Complex Ligand-Binding Kinetics Explored by Atomistic Simulations and Markov Models. Nature Communications 2015, 6, 7653. https://doi.org/10.1038/ncomms8653. 

[2] Buch, I.; Giorgino, T.; De Fabritiis, G. Complete Reconstruction of an Enzyme-Inhibitor Binding Process by Molecular Dynamics Simulations. Proc. Natl. Acad. Sci. U.S.A. 2011, 108 (25), 10184–10189. https://doi.org/10.1073/pnas.1103547108.