Hi expert in field of structural biology and bioinformatics or chem informatics! I hope you are doing well. I have a request and would appreciate your suggestion/help. I have already performed molecular dynamics (MD) simulations on a protein-ligand complex. Now, I want to conduct MD simulations to evaluate the drug's effectiveness in the liposome. I started with the coarse-grained Martini force field, but it is suitable for small molecules not like our ligands due to the limited database of small molecules it contains.

Is there an alternative way to check the drug’s effectiveness in the lysosome?

Thank you for your assistance.