[AMBER] Possible conformations predicted by MD from NMR data (RDC, dihedral)

From: Trang Nguyen <trangnt.iastate.edu>
Date: Wed, 21 Dec 2016 00:42:10 -0600

Hi all,

I am trying to study ensemble conformations of a free enzyme (626 residues)
by MD starting from its xray structure in the bound state with a substrate.
There are also some NMR data of the free state enzyme (RDC, dihedral) but
not fully recorded since the free form is quite flexible.

Could you please suggest me any idea/ literatures to start with? The
problem is how to make use of NMR data to support enhanced sampling
conformations with such a large system.

AMBER mailing list
Received on Tue Dec 20 2016 - 23:00:03 PST
Custom Search