Molecular dynamics dataset of barnase-barstar
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https://zenodo.org/record/8252422
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资源简介：
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.
amber-adaptive.tar: adaptive MD trajectories using Amber ff99SB. Cumulative length of about 0.3 ms.
amber-gpugrid,.tar: longer simulations computed on GPUgrid, using Amber ff99SB. Cumulative length of about 1.7 ms.
charmm-adaptive.tar: 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. Nature Chemistry 2017, 9 (10), 1005. https://doi.org/10.1038/nchem.2785.
创建时间：
2023-08-18
