Protein-Ligand Complex Calculations with MacroModel Embrace

You can obtain a set of ligands that have been pre-positioned with respect to a receptor from various sources, including Schrödinger’s docking program, Glide. To study the association of the ligands with the receptor further, you can use the automated mechanism of Multi-Ligand Bimolecular Association with Energetics (Embrace). With Embrace, complexes can be studied using simple minimizations or conformational searches. Embrace calculations can be distributed over multiple processors, either from Maestro or from the command line.