Dear all,
I'm looking for a proper Force Field for MD simulations on Drug-Dendrimer systems. Could you suggest a good FF for this reason? It is mentionable that Im working with GROMACS software.
Hi,
From my experience, I think first thing to consider would be, what is the monomer of the dendrimer (Correct me if I'm wrong, I'm not familiar with dendrimer, but I'm thinking of it as a polymer with peculiar form). After that you can try to look for any force field that has that monomer parameterized. Parameterizing a new molecule can be very daunting and therefore not advised. The second part would be the drug, it is very less likely that your drug has been parameterized. The solution to this problem would be:
1. If your drug hasn't been parameterized, use physicochemically similar drug that already been parameterized, or
2. Use general force field, like CHARMM general FF (http://www.ncbi.nlm.nih.gov/pubmed/19575467), I didn't know if there is any other general FF for MD aside from CHARMM.
I hope that help,
Radif
You can use Martini coarse grained force field in your simulations. follow the link: http://md.chem.rug.nl/cgmartini/
In addition to CHARMM, the general AMBER force field (GAFF), CVFF, and Dreiding would be good for your purpose as well. You may check the recent publications by Maingi V. and Lamm MH.
- Badges
- Science topic