protein_ligand_binding.tar.gz (2.81 GB)
Protein Ligand Binding Assay
MD simulations of a protein ligand binding assay, provided by Acellera. These simulations are used in https://software.acellera.com/docs/latest/htmd/tutorials/ligand-binding-analysis.html
Doerr, S.; Harvey, M. J.; Noé, F.; De Fabritiis, G. HTMD: High-Throughput Molecular Dynamics for Molecular Discovery. J. Chem. Theory Comput. 2016, 12, 1845–1852
