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Simulation input files, trajectory files and PDB structures for ADGRG1-P7 system

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NIAID Data Ecosystem2026-05-02 收录
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https://figshare.com/articles/dataset/Simulation_input_files_and_trajectory_files_for_ADGRG1-P7_system/28028849
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I am uploading all the necessary input files I used to run simulation for adhesion GPCR ADGRG1 with peptide agonist P7 along with the trajectory files and PDB structures. Topology File: sys-protein.prmtop (AMBER Format) Combined Trajectory File: md-31-combined-image-1000.nc obtained from combining all eight independent replicates (1500ns each) together with a stride of 1000 ps/frame. PDB File: sys-protein-amber.pdb (Initial coordinate file without lipid, ions and water) PPI-GaMD equilibration input file: md.in PPI-GaMD production input file: gamd-restart.in and md-restart.in PPI-GaMD representative conformation PDB File: ADGRG1-PD1 (Partially Dissociated 1 State) and ADGRG1-IN (Inactive State) Similarily, we have uploaded all the necessary files for adhesion GPCR ADGRG2 with peptide agonist IP15 with full description with the following FigShare link: https://doi.org/10.6084/m9.figshare.28028897
创建时间:
2024-12-14
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