Molecular design

Glenn Rowe growe at mcs.dundee.ac.uk
Sat Sep 18 07:59:34 EST 1993


I'm looking for introductory/review articles describing the theory
and algorithms behind computer-aided molecular design packages.
The sort of thing I mean is the theory used to write a program
which can test two molecules (such as a protein and a DNA segment) to
find their best fit, and to see if this fit is good enough for a bond
of some sort. I'm not too bothered whether I actually get a running
program (though if any public domain packages exist for UNIX/Suns, I'd
be interested in giving them a try): what I'm really after are the
theory and algorithms behind them. Thanx.

--
______________________________________________________________
# Glenn ROWE		      # Tel: (0382) 23181 (x 4484)   #
# Dept. of Mathematics &      # Fax: (0382) 201604	     #
#   Computer Science	      #				     #
# University of Dundee	      #				     #
# Dundee DD1 4HN.	      #				     #
# SCOTLAND.		      # email: growe at mcs.dund.ac.uk  # 
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"There are those who, like the author, ensconce themselves on a
thunderous crag of omniscience, and with protestations of humility
which are either unconvincing or totally absent, assume the obligation
of appraisal, commendation, derogation or denunciation of their
contemporaries. Still, by and large it is an easier job than digging a
ditch."

        -- Jack Vance, `Star King'



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