[gmx-users] Protein-Ligand interactions

RAHUL SURESH drrahulsuresh at gmail.com
Tue Apr 16 07:51:36 CEST 2019

Hi Users.

A basic clarification on protein and small molecule interaction.

I have a docked complex of a protein-ligand (to accept, the docking score
is too low). On simulation, even after applying position restraint, I find
the ligand moving around the protein. Is this because there is any error in
the simulation method or it might be due to low interaction between the
ligand and protien? any suggestions to understand this problem?

Thank you

*Rahul *

More information about the gromacs.org_gmx-users mailing list