Fig. 3From: Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main proteasePull groups for the TMD simulations (image depicts the x0397 structure). Group 1 (cyan) consists of the ligand non-hydrogen atoms. Group 2 (green) consists of a selection of alpha-carbons in the Mpro active site. During the course of the TMD simulation, the two groups are pulled apart by means of a constant constraint forceBack to article page