Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
 
 
DownloadE-Mail
 Lokale TagsFreigabegeschichteDetailsÜbersicht
  A Combinatorial Approach to Protein Docking with Flexible Side-Chains

Althaus, E., Kohlbacher, O., Lenhof, H.-P., & Müller, P. (2000). A Combinatorial Approach to Protein Docking with Flexible Side-Chains. In R. Shamir, S. Miyano, S. Istrail, P. Pevzner, & M. Waterman (Eds.), Proceedings of the 4th Annual International Conference on Computational Molecular Biology (RECOMB-00) (pp. 15-24). New York, USA: ACM Press.

Item is

 

einblenden: alle ausblenden: alle

Basisdaten

einblenden: ausblenden:
Datensatz-Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-3367-5 Versions-Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-3368-3
Genre: Konferenzbeitrag

Externe Referenzen

einblenden:

Urheber

einblenden:
ausblenden:
 Urheber:
Althaus, Ernst1, Autor           
Kohlbacher, Oliver1, Autor           
Lenhof, Hans-Peter1, Autor           
Müller, Peter1, Autor           
Affiliations:
1Algorithms and Complexity, MPI for Informatics, Max Planck Society, ou_24019              

Inhalt

einblenden:
ausblenden:
Schlagwörter: -
 Zusammenfassung: \begin{abstract} Rigid body docking approaches are not sufficient to predict the structure of a protein complex from the unbound (native) structures of the two proteins. Accounting for side--chain flexibility is an important step towards fully flexible protein docking. This work describes an approach that allows conformational flexibility for the side--chains while keeping the protein backbone rigid. Starting from candidates created by a rigid docking algorithm, we demangle the side--chains of the docking site, thus creating reasonable approximations of the true complex structure. These structures are ranked with respect to the binding free energy. We present two new techniques for side--chain demangling. Both approaches are based on a discrete representation of the side--chain conformational space by the use of a rotamer library. This leads to a combinatorial optimization problem. For the solution of this problem we propose a fast heuristic approach and an exact, albeit slower method using branch--\&--cut techniques. As a test set we use the unbound structures of three proteases and the corresponding protein inhibitors. For each of the examples the highest--ranking conformation produced was a good approximation of the true complex structure. \end{abstract}

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2010-03-022000
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: New York, USA : ACM Press
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: eDoc: 518088
Anderer: Local-ID: C1256428004B93B8-DE51DBE5613893BDC12568C40036D525-AKL+2000
 Art des Abschluß: -

Veranstaltung

einblenden:
ausblenden:
Titel: Untitled Event
Veranstaltungsort: Tokyo, Japan
Start-/Enddatum: -

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: Proceedings of the 4th Annual International Conference on Computational Molecular Biology (RECOMB-00)
Genre der Quelle: Konferenzband
 Urheber:
Shamir, Ron, Herausgeber
Miyano, Satoru, Herausgeber
Istrail, Sorin, Herausgeber
Pevzner, Pavel, Herausgeber
Waterman, Michael, Herausgeber
Affiliations:
-
Ort, Verlag, Ausgabe: New York, USA : ACM Press
Seiten: - Band / Heft: - Artikelnummer: - Start- / Endseite: 15 - 24 Identifikator: ISBN: 1-58113-186-0