Hauptseite > Publikationsdatenbank > Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes > print

001     201292
005     20240625095113.0
024 7 _ |a 10.1371/journal.pone.0047332
|2 doi
024 7 _ |a 2128/8782
|2 Handle
024 7 _ |a WOS:000310050200022
|2 WOS
024 7 _ |a altmetric:1014187
|2 altmetric
024 7 _ |a pmid:23094046
|2 pmid
037 _ _ |a FZJ-2015-03597
041 _ _ |a English
082 _ _ |a 500
100 1 _ |0 P:(DE-HGF)0
|a Leguèbe, Michael
|b 0
245 _ _ |a Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
260 _ _ |a Lawrence, Kan.
|b PLoS
|c 2012
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1434005198_12152
|2 PUB:(DE-HGF)
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|0 0
|2 EndNote
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
|2 DRIVER
520 _ _ |a Understanding how ligands bind to G-protein coupled receptors (GPCRs) provides insights into a myriad of cell processes and is crucial for drug development. Here we extend a hybrid molecular mechanics/coarse-grained (MM/CG) approach applied previously to enzymes to GPCR/ligand complexes. The accuracy of this method for structural predictions is established by comparison with recent atomistic molecular dynamics simulations on the human β2 adrenergic receptor, a member of the GPCRs superfamily. The results obtained with the MM/CG methodology show a good agreement with previous all-atom classical dynamics simulations, in particular in the structural description of the ligand binding site. This approach could be used for high-throughput predictions of ligand poses in a variety of GPCRs
536 _ _ |0 G:(DE-HGF)POF2-899
|a 899 - ohne Topic (POF2-899)
|c POF2-899
|x 0
|f POF I
588 _ _ |a Dataset connected to CrossRef, juser.fz-juelich.de
700 1 _ |0 P:(DE-HGF)0
|a Nguyen, Chuong
|b 1
700 1 _ |0 P:(DE-HGF)0
|a Capece, Luciana
|b 2
700 1 _ |0 P:(DE-HGF)0
|a Hoang, Zung
|b 3
700 1 _ |0 P:(DE-HGF)0
|a Giorgetti, Alejandro
|b 4
|e Corresponding Author
700 1 _ |0 P:(DE-Juel1)145614
|a Carloni, Paolo
|b 5
|u fzj
773 _ _ |0 PERI:(DE-600)2267670-3
|a 10.1371/journal.pone.0047332
|g Vol. 7, no. 10, p. e47332 -
|n 10
|p e47332
|t PLoS one
|v 7
|x 1932-6203
|y 2012
856 4 _ |u https://juser.fz-juelich.de/record/201292/files/journal.pone.0047332.pdf
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/201292/files/journal.pone.0047332.gif?subformat=icon
|x icon
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/201292/files/journal.pone.0047332.jpg?subformat=icon-1440
|x icon-1440
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/201292/files/journal.pone.0047332.jpg?subformat=icon-180
|x icon-180
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/201292/files/journal.pone.0047332.jpg?subformat=icon-640
|x icon-640
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/201292/files/journal.pone.0047332.pdf?subformat=pdfa
|x pdfa
|y OpenAccess
909 C O |o oai:juser.fz-juelich.de:201292
|p openaire
|p open_access
|p driver
|p VDB
|p dnbdelivery
910 1 _ |0 I:(DE-588b)1026307295
|6 P:(DE-HGF)0
|a German Research School for Simulation Sciences
|b 0
|k GRS
910 1 _ |0 I:(DE-588b)1026307295
|6 P:(DE-HGF)0
|a German Research School for Simulation Sciences
|b 1
|k GRS
910 1 _ |0 I:(DE-588b)1026307295
|6 P:(DE-HGF)0
|a German Research School for Simulation Sciences
|b 2
|k GRS
910 1 _ |0 I:(DE-588b)1026307295
|6 P:(DE-HGF)0
|a German Research School for Simulation Sciences
|b 4
|k GRS
910 1 _ |0 I:(DE-588b)5008462-8
|6 P:(DE-Juel1)145614
|a Forschungszentrum Jülich GmbH
|b 5
|k FZJ
913 2 _ |0 G:(DE-HGF)POF3-899
|1 G:(DE-HGF)POF3-890
|2 G:(DE-HGF)POF3-800
|a DE-HGF
|b Forschungsbereich Materie
|l Forschungsbereich Materie
|v ohne Topic
|x 0
913 1 _ |0 G:(DE-HGF)POF2-899
|1 G:(DE-HGF)POF2-890
|2 G:(DE-HGF)POF2-800
|a DE-HGF
|b Programmungebundene Forschung
|l ohne Programm
|v ohne Topic
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF2
915 _ _ |a Creative Commons Attribution CC BY 3.0
|0 LIC:(DE-HGF)CCBY3
|2 HGFVOC
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1050
|2 StatID
|b BIOSIS Previews
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1040
|2 StatID
|b Zoological Record
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0500
|2 StatID
|b DOAJ
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
915 _ _ |a OpenAccess
|0 StatID:(DE-HGF)0510
|2 StatID
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0310
|2 StatID
|b NCBI Molecular Biology Database
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Thomson Reuters Master Journal List
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)GRS-20100316
|k GRS
|l GRS
|x 0
920 1 _ |0 I:(DE-Juel1)IAS-5-20120330
|k IAS-5
|l Computational Biomedicine
|x 1
980 1 _ |a FullTexts
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a FullTexts
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)GRS-20100316
980 _ _ |a I:(DE-Juel1)IAS-5-20120330
981 _ _ |a I:(DE-Juel1)INM-9-20140121
981 _ _ |a I:(DE-Juel1)IAS-5-20120330

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21