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Proteins & Datastructures

Thomas hamelryck thomas at ultr5.vub.ac.be
Mon Feb 17 15:59:24 EST 1997

Jeffrey Taylor (jeff at adeno.wistar.upenn.edu) wrote:
: I don't know of any protein specific programming books but I can tell you a few
: things to get you started.  There are two basic ways that proteins structure
: data can be represented.  One way is simply a list (array) of XYZ cartesian
: coordinates representing the atom postitions.  A second method often used is
: a system of "internal" coordinates.  In this case an array of bond lengths,
: angles and torsions can describe a protein structure.  Most programs that use
: internal coordinates also use cartesian coordinates and can easily convert
: between the two.

Using internal coordinates has been suggested by a number of people. Could
you tell me where I can find some information on the subject (or publically
available code)? 

: I hope this helps a little.  You should search out all the code you can find
: (and there is a lot) that deals with proteins and see what others have done.

: Happy coding.

Thanks for the info, and that goes for the other people who answered too.

Thomas Hamelryck, thamelry at vub.ac.be
Laboratorium voor Ultrastructuur, VIB-VUB
Paardenstraat 65, B-1640 St-Genesius-Rode
"Een vogelbekdier is een dier met een bek 
  in de vorm van de poot van een eend"
                              -N. Loverix

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