Molecular design

Dr. Mrigank mrigank at
Sun Sep 26 11:44:01 EST 1993

In article <1993Sep18.135934.7650 at>, growe at (Glenn Rowe) writes:
> 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.


I put a list of references cosidered good. List is not comprehensive but
will be usefull.  

o "Reviews in Computational Chemistry" by Lipkowitz and Boyd, Vol I-IV.

o Boyd and Lipkowitz  (J. Chem. Edu. 1982, 59, 269-274. 

o Lou Allinger and Phil Bowen Reviews of Computational Chemistry 
  (vol 2, Chapter 3). 

o Mike Cory and Phil Bowen Encyclopedia of Pharmaceutical Technology 
  (vol 3, 1991 by Marcel Dekker, Inc.).

o A.I. Hopfinger (J. Med. Chem. 1985, 28, 1133).

o Ira N. Levine, Quantum Mechanics,  4th ed, pp 583-587, 

o A Handbook of Computational Chemistry, by Tim Clark;

o Ulrich Burkert and Norman L. Allinger, Molecular Mechanics, ACS Monograph 
  177, American Chemical Society, Washington, D.C., 1982 (about 340 pages).

o "Computational Chemistry Using the PC", By Donald Rodgers, VCH, 1991.

o P. Cox, J. Chem. Ed.,59, (1982), pp275-277.

o "Conformational Properties of Macromolecules" by A. Hopfinger Academic press,

o "Computer Software Applications in Chemistry" by Peter C. Jurs.

o "Comprehensive Medicinal Chemistry", edited by Corwin Hansch and John Sammes.
   Vol 4  George Seibel  and Peter Kollman 

Hope this will help.

Dr. Mrigank                       \/Phone  +91 172 45004 x216
Institute of Microbial Technology /\Email:  mrigank at
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