AMBER Archive (2002)

Subject: Mutations - Molecular Dynamics

From: William Wei (william_at_phm.utoronto.ca)
Date: Thu May 16 2002 - 18:11:36 CDT

Hi, Amber lovers:

After I did long time dynamics simulation using sander, I want to know the
features on the same protease but one mutated residue on it. Is there a
simple way to get the features without doing another dynamics simulation?
(It took me about 2 months)

A related issue: If I perform MD simulation on two or more proteases all of
which are obtained by a single mutation from the original one, is there a
simple way to do that? For what I want to know is the movement of backbone,
I think CMC/MD is not the right program I want. Any suggestion and reply is
helpful for me. Thanks.

William.