Dear Amber users,
I am working with MD simulation of protein -ligand interaction. In order to
get information about subtle change in protein while ligand binding, I have
carried out principal component analysis (PCA). I have also drawn the free
energy landscape using PC1 and PC2, which came up with five low-energy
basins. is there a way to identify which basin will be encountered at the
initial stage of simulation?
Many thanks,
Anu
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 26 2014 - 03:30:02 PST
