Subject: Crystal structures

From: Charles Letner <[email-masked]>
Date: Tue, 24 Jan 1995 16:22:39 -0800 (PST)

Hello all,
	Let me start be stating that this post is ment only as a
"conversation starter".  It is not ment to be supportive of any one
position.  Instead it is an atempt to get a thread going on a topic that
interest me and may interest others who subscribe to this list.
	Many times when reading papers on "optimizing" simulations or
verifying force fields (I'm speaking to molecular mechanics calculations
here) the authors compare the simulation results to the crystal structure. 
In many cases the authors chose the best simulation by the simulation that
deviates the least from the crystal structure.  This extends to analysis
of simulations that include solvent.  SO here is the basis for this post. 
Coincider crystal packing effects/forces.  These effects could alter the
crystal conformation from the actual conformation(s) in solution.  So the
question that comes to mind is: Are the simulation methods that are being
developed really moving towards reproducing cystal conformations?  If so, can
the current force fields be used to get solution conformations?    
	Lets see where this goes.  My hope is that responses will go to
the CCL to spur on other comments and provide an enlightening discussion.
Best regards,
Chuck

Charles Letner
Wright State University
Department of Biochemistry
Dayton, OH 45435
e-mail: [email-masked]