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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