[gmx-users] FEP for ligand mutation

Sanku M msanku65 at yahoo.com
Sun Jan 22 21:06:53 CET 2012


Hi,
  Is it possible in GROMACS4.5 to perform computation of relative binding free energy of a ligand to a protein due to mutation in the ligand ( or due tio mutation in the protein)? 
I have done the computation of solvation free energy of a solute in a solvent using FEP but looking for some suggestions or tutorial on how to compute the relative binding free energy in a protein-ligand system.
Any help will be appreciated.
Sanku
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120122/a19d1749/attachment.html>


More information about the gromacs.org_gmx-users mailing list