Tran Minh Nhut

2 Questions 6 Answers 0 Followers

Questions related from Tran Minh Nhut

Can anyone show me how to calculate binding free energy using FEP (Free energy perturbation) method in GROMACS 4.5.5 ?

I have a ligand located inside protein which is embedded into lipid bilayer in water environment (system = ligand + protein + membrane + water and ions). I would like to calculate energy of the...

03 October 2014 5,197 1 View

Can anyone help me calculate the free binding energy by MM/PBSA method?

I use GROMAC 4.5.5 to carry out MD for 40ns with protein-ligand complex in water box. I 'm currently calculate free binding energy of ligand and protein but I have no idea to how to do...

08 July 2014 1,237 12 View