PYSAGES: Funnel restraints for Ligand-Receptor enhanced sampling calculations

One of the lessons that the Covid-19 pandemic left to the scientific community is the need of new efficient and precise methods that can be of great help in speeding drug design and discovery. Protein-Ligand (P-L) interactions can be detailed described using molecular dynamics (MD) simulations coupled with enhanced sampling methods. In the past, coupling complex restraint potentials with the enhanced sampling method known as metadynamics lead to Funnel Metadynamics for calculating free energies in protein complexes. Here, we are proposing the use of funnel-like potentials coupled with an extended set of enhanced sampling methods beyond the metadynamics family to have a faster and more efficient sampling of P-L interactions to speed up the computer aided drug design.