DOI: 10.1002/pro.5560011006. On the multiple simultaneous superposition of molecular structures by rigid body transformations

On the multiple simultaneous superposition of molecular structures by rigid body transformations

10.1002/pro.5560011006

Crossref journal-article

Wiley

Protein Science (311)

Abstract

AbstractA method of optimally superimposing n coordinate sets on each other by rigid body transformations, which minimizes the sum of all n(n ‐ 1)/2 pairwise residuals, is presented. In the solution phase the work load is approximately linear on n, is independent of the size of the structures, is independent of their initial orientations, and terminates in one cycle if n = 2 or if the coordinate sets are exactly superposable, and otherwise takes a number of cycles dependent only on genuine shape differences. Enantiomorphism, if present, is detected, in which case the option exists to reverse or not to reverse the chirality of relevant coordinate sets. The method also offers a rational approach to the problem of multiple minima and has successfully identified four distinct minima in such a case. Source code, which is arranged to enable the study of the disposition of domains in multidomain structures, is available from the author.

Bibliography

Diamond, R. (1992). On the multiple simultaneous superposition of molecular structures by rigid body transformations. Protein Science, 1(10), 1279â1287. Portico.

Authors 1

R. Diamond (first)

References 17 Referenced 86

Dates

Type	When
Created	16 years, 6 months ago (Feb. 9, 2009, 6:13 p.m.)
Deposited	1 year, 11 months ago (Sept. 27, 2023, 12:13 p.m.)
Indexed	2 months, 1 week ago (June 26, 2025, 9:10 a.m.)
Issued	32 years, 11 months ago (Oct. 1, 1992)
Published	32 years, 11 months ago (Oct. 1, 1992)
Published Online	16 years, 8 months ago (Dec. 31, 2008)
Published Print	32 years, 11 months ago (Oct. 1, 1992)

Funders 0

None

BibTeX

@article{Diamond_1992, title={On the multiple simultaneous superposition of molecular structures by rigid body transformations}, volume={1}, ISSN={1469-896X}, url={http://dx.doi.org/10.1002/pro.5560011006}, DOI={10.1002/pro.5560011006}, number={10}, journal={Protein Science}, publisher={Wiley}, author={Diamond, R.}, year={1992}, month=oct, pages={1279–1287} }

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