Published May 12, 2023
| Version v1
Dataset
Open
Molecular dynamics trajectories of MTDH-SND1 protein-protein interaction inhibitors
Authors/Creators
- 1. Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, P. R. China
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.
Files
Files
(9.3 GB)
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