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dc.contributor.authorVangone, Anna
dc.contributor.authorOliva, Romina
dc.contributor.authorCavallo, Luigi
dc.contributor.authorBonvin, Alexandre M.J.J.
dc.date.accessioned2017-05-31T11:23:12Z
dc.date.available2017-05-31T11:23:12Z
dc.date.issued2017-04-13
dc.identifier.citationVangone A, Oliva R, Cavallo L, Bonvin AMJJ (2017) Prediction of Biomolecular Complexes. From Protein Structure to Function with Bioinformatics: 265–292. Available: http://dx.doi.org/10.1007/978-94-024-1069-3_8.
dc.identifier.doi10.1007/978-94-024-1069-3_8
dc.identifier.urihttp://hdl.handle.net/10754/623894
dc.description.abstractAlmost all processes in living organisms occur through specific interactions between biomolecules. Any dysfunction of those interactions can lead to pathological events. Understanding such interactions is therefore a crucial step in the investigation of biological systems and a starting point for drug design. In recent years, experimental studies have been devoted to unravel the principles of biomolecular interactions; however, due to experimental difficulties in solving the three-dimensional (3D) structure of biomolecular complexes, the number of available, high-resolution experimental 3D structures does not fulfill the current needs. Therefore, complementary computational approaches to model such interactions are necessary to assist experimentalists since a full understanding of how biomolecules interact (and consequently how they perform their function) only comes from 3D structures which provide crucial atomic details about binding and recognition processes. In this chapter we review approaches to predict biomolecular complexesBiomolecular complexes, introducing the concept of molecular dockingDocking, a technique which uses a combination of geometric, steric and energetics considerations to predict the 3D structure of a biological complex starting from the individual structures of its constituent parts. We provide a mini-guide about docking concepts, its potential and challenges, along with post-docking analysis and a list of related software.
dc.description.sponsorshipAV was supported by Marie Skłodowska-Curie Individual Fellowship H2020 MSCA-IF-2015 [BAP-659025]. RO was supported by Regione Campania [LR5-AF2008].
dc.publisherSpringer Nature
dc.relation.urlhttp://link.springer.com/chapter/10.1007/978-94-024-1069-3_8
dc.subjectProtein-protein complexes
dc.subjectProtein-peptide complexes
dc.subjectDocking
dc.subjectSearching
dc.subjectScoring
dc.subjectData-driven docking
dc.subjectHADDOCK
dc.subjectCAPRI
dc.subjectFlexibility
dc.subjectBinding affinity
dc.subjectPRODIGY
dc.subjectCONSRANK
dc.titlePrediction of Biomolecular Complexes
dc.typeBook Chapter
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalFrom Protein Structure to Function with Bioinformatics
dc.contributor.institutionComputational Structural Biology Group, Bijvoet Center for Biomolecular Research, Faculty of Science—Chemistry, Utrecht University, 3584, Utrecht, The Netherlands
dc.contributor.institutionDepartment of Sciences and Technologies, University “Parthenope” of Naples, Centro Direzionale Isola C4, 80143, Naples, Italy
kaust.personCavallo, Luigi
dc.date.published-online2017-04-13
dc.date.published-print2017


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