Subject: MD of non-globular proteins

From: Peter Grootenhuis <[email-masked]>
Date: Mon, 4 Mar 1996 16:12:50 +0000 (WET)

CCL-ers,

I want to carry out molecular dynamics calculations on proteins with a
non-globular shape in order to qualitatively assess the effect of certain 
mutations. However, both in gas-phase and aqueous simulations there is a 
rather strong tendency of the system to adopt conformations that result in more 
globular shapes. I believe this effect is driven by the nonbonded interactions 
that ultimately promote globular shapes.
Questions:
(1) Is anybody aware of (published) MD simulations of non-globular proteins ?
(2) Does anybody has (preferably computationally inexpensive) suggestions on 
	how to handle such a system ? 
I will summarize and post to the List. 

Thanks very much,
Peter
Grootenhuis
 ______________________________________________________________________________
 Dr. Peter D.J. Grootenhuis       |
 N.V. Organon / CMC Dept. RK2337  | Phone  : +31-412-661920
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