Accurate Fitting SAXS Curves with NMR Structure Ensembles

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14610%2F15%3A00083645" target="_blank" >RIV/00216224:14610/15:00083645 - isvavai.cz</a>
Result on the web
<a href="http://pos.sissa.it/archive/conferences/239/025/ISGC2015_025.pdf" target="_blank" >http://pos.sissa.it/archive/conferences/239/025/ISGC2015_025.pdf</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Accurate Fitting SAXS Curves with NMR Structure Ensembles
Original language description
Typical NMR analyses of a biomolecule yields a set of up to few dozens candidate 3D structures of the analyzed molecule without any clues to discriminate among them further. A parallel SAXS experiment on the same sample can be used for this purpose. Previous implementations of ?ensemble fit? (search for a mix of molecular conformations which matches the SAXS curve) were designed to choose from a huge ensemble generated by molecular dynamics. Therefore the methods must trade off accuracy for manageable speed, and they end up in mixing curves computed with rather different values of parameters which have physical meaning, which should be avoided. On the contrary, with a relatively small input set of candidate NMR structures we take a more accurate approach.
Czech name
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Czech description
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Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Proceedings of International Symposium on Grids and Clouds 2015
ISBN
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ISSN
1824-8039
e-ISSN
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Number of pages
9
Pages from-to
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Publisher name
Proceedings of Science
Place of publication
Pissa
Event location
Taipei
Event date
Jan 1, 2015
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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