[gmx-users] Protein-surface Binding energy

Neda Rafiee nerafiee at ipm.ir
Fri Jun 15 13:12:30 CEST 2018

Dear Gromacs users,
I have a question regarding the calculation of binding energy for protein-surface interactions. I found that for protein-ligand systems, LIE method was suggested but what about protein-surface? if I have done two simulations, one with protein attached to the surface and the other with only protein in water !?
Does anyone know whether I can use my protein-in-water and protein-surface simulations to do so? Or should I use my protein-surface and surface-water simulations? My surface is freezed except that some hydrogen atoms on top of it.
Thanks in advance,

More information about the gromacs.org_gmx-users mailing list