This directory contains 26 workflows.

IconAlignment and rescoring 

It runs a MacroModel or ConfGen conformational search on structures prepared with LigPrep. Optionally align them on a reference to inspect the […]

IconBinding pocket surface --- algorithm 1 

Binding pocket surface Add the binding pocket surface Last change(s): 21.1.2 Surface coloring controlled from the Admin page Input: Pose […]

IconBinding pose QM strain energy 

Binding pose strain Minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. Calculates […]

IconConformational search and QM minimization 

Conformational search and QM minimization Run a conformational search with macromodel followed by minimization with Jaguar. Input: Select the 3D […]

IconDeploy protocols and models on customer machine 

Usage examples of the nodes operating on a list of models or protocols to upload, download and verify them. - Create backup copies of some models before […]

IconGrid generation with H-bond constraints 

Align the binding site, and prepare PDB structures, generate the Glide grids and write them to disk. Analyze the protein-ligand complex composition and […]