LiGRO: a graphical user interface for protein–ligand molecular dynamics
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DOI: 10.1007/s00894-017-3475-9
Abstract: To speed up the drug-discovery process, molecular dynamics (MD) calculations performed in GROMACS can be coupled to docking simulations for the post-screening analyses of large compound libraries. This requires generating the topology of the ligands… read more here.
Keywords: protein; molecular dynamics; topology; interface ... See more keywords