Protein-Peptide MD

In this page, you can upload a prepared protein-peptide complex. Our workflow will detect all the NCAA 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 these NCAAs will be guessed by QM calculations for a RESP charge fitting workflow with automatcial ACE/NME caps. Therefore, please upload a complex without cap residues. For other parameters, the settings are similar to those in MacroMolecularDynamics modules. The time for the automated system-setup and forece field parameters preparation is excluded in the simulation time settings below.