BioExcel Building Blocks tutorials: Protein-Ligand Complex MD Setup (Gromacs Version)
github.com/bioexcel/biobb_wf_protein-complex_md_setupThis tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the T4 lysozyme L99A/M102Q protein (PDB code 3HTB), in complex with the 2-propylphenol small molecule (3-letter Code JZ4).
Sourced from
- bio.tools — bioexcel_building_blocks_tutorials_protein-ligand_complex_md_setup
- GitHub — github.com/bioexcel/biobb_wf_protein-complex_md_setup
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