Subject: Comparisons between MD and Experiment

From: [email-masked] (Charles Martin)
Date: Mon, 7 Aug 1995 15:58:13 -0500 (CDT)

Dear list members,

	I am attempting to track down research on molecular
dynamics simulations of proteins and small peptides which
provide detailed comparisons between experiment and theory,
such as the accuracy of computed relaxation times and/or
time correlation functions in NMR, floursence deopolarization,
or whatever.  One example I know of is "Polypeptide dynamics:
Experimental tests of an optimized Rouse-Zimm type model" by Yi Hu,
Jean M. MacInnis, Binny J. Cherayil, Graham R. Flemming, Karl F. Freed,
and Angelo Perico, JCP 93 (1), 1 July 1990  page 822, as well as some
of their later work.  I am, of course, aware of the chapter in the 
volume LXXI Advances in Chemical Physics, Brooks, Karplus, and Petit (1988).  
I am looking for more recent studies. I am trying to determine to what
extent MD simulations can reproduce experiment correctly, and if 
the current MD forcefields do accurately describe dymanics in addition
to static structures.

	I will summarize the responses accordingly.

	Chuck Martin
	Beckman Institute
	The University of Illinois at Urbana-Champaign