Protein-Ligand MD

In this page, you can upload a prepared protein-ligand complex. Our program will detect all the ligand residues and print it out under the browse button. After that, you can set up the simulation parameters and submit. Please note that, the charges of the contained ligand need to be specified. Assuming your complex has two ligands, with the residue names of LIG (charge 0) and UNK (charge -1), then you can replace the default text of "LIG:0" to "LIG:0,UNK:-1". For other parameters, the settings are similar to those in MacroMolecularDynamics modules. Enjoy!