[gmx-users] ligand binding sampling

Albert mailmd2011 at gmail.com
Sun Mar 16 09:36:53 CET 2014


I am going to study how ligand bind to the binding pocket of a protein 
from bulk environment. I noticed that De.Shaw Research used 10 us long 
time scale MD simulations for this purpose. I am just wondering, besides 
such time consuming method, is there any alternative methods in Gromacs?

thank you very much.


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