Molecular dynamics trajectories of MTDH-SND1 protein-protein interaction inhibitors

Molecular dynamics trajectories of MTDH-SND1 protein-protein interaction inhibitors

This includes the prmtop and MD trajectories (production stage) and Amber outfiles of L1-L12, C26-A6/2, and MTDH peptide, GaMD trajectories of the protein, and the umbrella sampling trajectories of L5 and C26-A6/2. To reduce the file size, the trajectory files had been compressed using “xz” algorith...

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Hauptverfasser: Xu, Yadi, Xiaoyu Guo, Dengjie Yan, Xihan Dang, Guo, Li, Jia, Tao, Wang, Qiantao
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creator Xu, Yadi
Xiaoyu Guo
Dengjie Yan
Xihan Dang
Guo, Li
Jia, Tao
Wang, Qiantao
description This includes the prmtop and MD trajectories (production stage) and Amber outfiles of L1-L12, C26-A6/2, and MTDH peptide, GaMD trajectories of the protein, and the umbrella sampling trajectories of L5 and C26-A6/2. To reduce the file size, the trajectory files had been compressed using “xz” algorithm, and frames were saved by one frame per 1ns. However, for reference, one additional larger traj file with higher saving frequency for L5 was also uploaded. The input files and input coordinate files were uploaded as a separate attachment at http://pubs.acs.org.
doi_str_mv 10.5281/zenodo.7923787
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identifier DOI: 10.5281/zenodo.7923787
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title Molecular dynamics trajectories of MTDH-SND1 protein-protein interaction inhibitors
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