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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:
>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.


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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