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