[AMBER] Free energy landscape

From: anu chandra <anu80125.gmail.com>
Date: Wed, 26 Nov 2014 16:37:19 +0530

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,

AMBER mailing list
Received on Wed Nov 26 2014 - 03:30:02 PST
Custom Search