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Simulation input files, trajectory files and PDB structures for ADGRG2-IP15 system

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DataCite Commons2026-01-20 更新2025-01-06 收录
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I have uploaded all the necessary input files I used to run the simulation for adhesion GPCR ADGRG2 with peptide agonist IP15 along with trajectory files and the 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.inPPI-GaMD production input file: gamd-restart.in and md-restart.inPPI-GaMD representative conformation PDB File: ADGRG2-PD1 (Partially Dissociated 1 State), ADGRG2-PD2 (Partially Dissociated 2 State) and ADGRG2-IN (Inactive State)Similarily, we have uploaded all the necessary files for adhesion GPCR ADGRG1 with peptide agonist P7 with full description with the following FigShare link:<b>https://doi.org/10.6084/m9.figshare.28028849</b><br>

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figshare
创建时间:
2024-12-14
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