FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics.
Studies of the structure and dynamics of macromolecular assemblies often involve comparison of low resolution models obtained using different techniques such as electron microscopy or atomic force microscopy. We present new computational tools for comparing (matching) and docking of low resolution s...
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2008-01-01
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| Series: | PLoS ONE |
| Online Access: | https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0003594&type=printable |
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| _version_ | 1850240465392107520 |
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| author | Ziv Frankenstein Joseph Sperling Ruth Sperling Miriam Eisenstein |
| author_facet | Ziv Frankenstein Joseph Sperling Ruth Sperling Miriam Eisenstein |
| author_sort | Ziv Frankenstein |
| collection | DOAJ |
| description | Studies of the structure and dynamics of macromolecular assemblies often involve comparison of low resolution models obtained using different techniques such as electron microscopy or atomic force microscopy. We present new computational tools for comparing (matching) and docking of low resolution structures, based on shape complementarity. The matched or docked objects are represented by three dimensional grids where the value of each grid point depends on its position with regard to the interior, surface or exterior of the object. The grids are correlated using fast Fourier transformations producing either matches of related objects or docking models depending on the details of the grid representations. The procedures incorporate thickening and smoothing of the surfaces of the objects which effectively compensates for differences in the resolution of the matched/docked objects, circumventing the need for resolution modification. The presented matching tool FitEM2EMin successfully fitted electron microscopy structures obtained at different resolutions, different conformers of the same structure and partial structures, ranking correct matches at the top in every case. The differences between the grid representations of the matched objects can be used to study conformation differences or to characterize the size and shape of substructures. The presented low-to-low docking tool FitEM2EMout ranked the expected models at the top. |
| format | Article |
| id | doaj-art-24fb59270198402882d4d421f048d486 |
| institution | OA Journals |
| issn | 1932-6203 |
| language | English |
| publishDate | 2008-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj-art-24fb59270198402882d4d421f048d4862025-08-20T02:00:51ZengPublic Library of Science (PLoS)PLoS ONE1932-62032008-01-01310e359410.1371/journal.pone.0003594FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics.Ziv FrankensteinJoseph SperlingRuth SperlingMiriam EisensteinStudies of the structure and dynamics of macromolecular assemblies often involve comparison of low resolution models obtained using different techniques such as electron microscopy or atomic force microscopy. We present new computational tools for comparing (matching) and docking of low resolution structures, based on shape complementarity. The matched or docked objects are represented by three dimensional grids where the value of each grid point depends on its position with regard to the interior, surface or exterior of the object. The grids are correlated using fast Fourier transformations producing either matches of related objects or docking models depending on the details of the grid representations. The procedures incorporate thickening and smoothing of the surfaces of the objects which effectively compensates for differences in the resolution of the matched/docked objects, circumventing the need for resolution modification. The presented matching tool FitEM2EMin successfully fitted electron microscopy structures obtained at different resolutions, different conformers of the same structure and partial structures, ranking correct matches at the top in every case. The differences between the grid representations of the matched objects can be used to study conformation differences or to characterize the size and shape of substructures. The presented low-to-low docking tool FitEM2EMout ranked the expected models at the top.https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0003594&type=printable |
| spellingShingle | Ziv Frankenstein Joseph Sperling Ruth Sperling Miriam Eisenstein FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics. PLoS ONE |
| title | FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics. |
| title_full | FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics. |
| title_fullStr | FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics. |
| title_full_unstemmed | FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics. |
| title_short | FitEM2EM--tools for low resolution study of macromolecular assembly and dynamics. |
| title_sort | fitem2em tools for low resolution study of macromolecular assembly and dynamics |
| url | https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0003594&type=printable |
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