Galaxy workflows for fragment-based virtual screening: a case study {on the|around the} SARS-CoV-2 {main|primary|principal|major|key|most important} protease

We present {several|a number of|numerous|many|various|quite a few} workflows for protein-ligand docking and {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} calculation for use {in the|within the|inside the} workflow management {system|method|program|technique} Galaxy.…

Modelling the structure and interactions of intrinsically disordered proteins with multiple-replica, metadynamics-based sampling {methods|techniques|strategies|approaches|procedures|solutions} and force-field combinations

Intrinsically disordered proteins (IDPs) play a {key|important|crucial|essential} {role|function|part} in {many|numerous|several|a lot of|quite a few|lots of} biological processes, {including|such as|which includes|like} the formation of biomolecular condensates {within|inside} cells. A detailed characterization…