superimposing molecules

Rob Miller rmiller at junior.uwc.ac.za
Fri Jun 7 05:39:42 EST 1996


GKING at ARSERRC.GOV (Gregory King) wrote:
>Greetings,
>
>I'm looking for software (or an explanation of an efficient algorithm) that
>will superimpose molecule A onto molecule B with a combination of translations
>and rotations, and using a minimal rms deviation as the convergence criterion.
>There is a known one-to-one correspondence between the relevant atoms in both
>molecules (I'll be comparing peptides, and using the backbone atoms as the
>relevant ones).
>


Andrew Martin's ProFit will do this, and is available from the BSM website
at University College London.  Try www.biochem.ucl.ac.uk, Janet Thornton's 
group subsection.


                                                   rob.


-- 
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Robert T. Miller, Ph.D.               The doors of learning shall be open

South African National Bioinformatics Institute 

University of the Western Cape
Dept. of Biochemistry / Private Bag / X17 / Bellville 7535 / South Africa

Tel +27 21 959 3466
email rmiller at junior.uwc.ac.za                       
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