Protein-Ligand MD
In many cases, protein can interact with many other molecules, like drug-like small molecules (ligands), peptide, another protein, DNA, and RNA. In this page, you can upload a prepared protein-ligand/peptide/protein/DAN/RNA complex. Our program will detect all the non-classic amino acid residues and print it out under the browse button. After that, you can set up the simulation parameters and submit.
Upload a prepared protein complex PDB file
Job name
Job time (hours)
Force filed
AMBER ff14SB
Charges of Ligand(s)
Ligand charge method
RESP
Simulation temperature (K)
Water box
TIP3P
Submit
Load Example