000873035 001__ 873035
000873035 005__ 20240625095112.0
000873035 0247_ $$2doi$$a10.1038/s41598-020-59289-5
000873035 0247_ $$2Handle$$a2128/24401
000873035 0247_ $$2altmetric$$aaltmetric:76648768
000873035 0247_ $$2pmid$$apmid:32080232
000873035 0247_ $$2WOS$$aWOS:000563079900021
000873035 037__ $$aFZJ-2020-00486
000873035 082__ $$a600
000873035 1001_ $$0P:(DE-Juel1)169313$$aMaggi, L.$$b0$$eCorresponding author
000873035 245__ $$aModeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960
000873035 260__ $$a[London]$$bMacmillan Publishers Limited, part of Springer Nature$$c2020
000873035 3367_ $$2DRIVER$$aarticle
000873035 3367_ $$2DataCite$$aOutput Types/Journal article
000873035 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1588851264_29187
000873035 3367_ $$2BibTeX$$aARTICLE
000873035 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000873035 3367_ $$00$$2EndNote$$aJournal Article
000873035 520__ $$aAllosteric modulation is involved in a plethora of diverse protein functions, which are fundamental for cells’ life. This phenomenon can be thought as communication between two topographically distinct site of a protein structure. How this communication occurs is still matter of debate. Many different descriptions have been presented so far. Here we consider a specific case where any significant conformational change is involved upon allosteric modulator binding and the phenomenon is depicted as a vibrational energy diffusion process between distant protein regions. We applied this model, by employing computational tools, to the human muscarinic receptor M2, a transmembrane protein G-protein coupled receptor known to undergo allosteric modulation whose recently X-ray structure has been recently resolved both with and without the presence of a particular allosteric modulator. Our calculations, performed on these two receptor structures, suggest that for this case the allosteric modulator modifies the energy current between functionally relevant regions of the protein; this allows to identify the main residues responsible for this modulation. These results contribute to shed light on the molecular basis of allosteric modulation and may help design new allosteric ligands.
000873035 536__ $$0G:(DE-HGF)POF3-574$$a574 - Theory, modelling and simulation (POF3-574)$$cPOF3-574$$fPOF III$$x0
000873035 536__ $$0G:(DE-HGF)POF3-511$$a511 - Computational Science and Mathematical Methods (POF3-511)$$cPOF3-511$$fPOF III$$x1
000873035 588__ $$aDataset connected to CrossRef
000873035 7001_ $$0P:(DE-Juel1)145614$$aCarloni, P.$$b1
000873035 7001_ $$0P:(DE-Juel1)145921$$aRossetti, G.$$b2
000873035 773__ $$0PERI:(DE-600)2615211-3$$a10.1038/s41598-020-59289-5$$gVol. 10, no. 1, p. 3037$$n1$$p3037$$tScientific reports$$v10$$x2045-2322$$y2020
000873035 8564_ $$uhttps://juser.fz-juelich.de/record/873035/files/Invoice_2676173184.pdf
000873035 8564_ $$uhttps://juser.fz-juelich.de/record/873035/files/Invoice_2676173184.pdf?subformat=pdfa$$xpdfa
000873035 8564_ $$uhttps://juser.fz-juelich.de/record/873035/files/s41598-020-59289-5%281%29.pdf$$yOpenAccess
000873035 8564_ $$uhttps://juser.fz-juelich.de/record/873035/files/s41598-020-59289-5%281%29.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000873035 8767_ $$82676173184$$92020-01-23$$d2020-02-06$$eAPC$$jZahlung erfolgt$$pfb04e228-91d3-495b-a639-eb47788a8e90
000873035 909CO $$ooai:juser.fz-juelich.de:873035$$pdnbdelivery$$popenCost$$pVDB$$pdriver$$pOpenAPC$$popen_access$$popenaire
000873035 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)169313$$aForschungszentrum Jülich$$b0$$kFZJ
000873035 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)145614$$aForschungszentrum Jülich$$b1$$kFZJ
000873035 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)145921$$aForschungszentrum Jülich$$b2$$kFZJ
000873035 9131_ $$0G:(DE-HGF)POF3-574$$1G:(DE-HGF)POF3-570$$2G:(DE-HGF)POF3-500$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bKey Technologies$$lDecoding the Human Brain$$vTheory, modelling and simulation$$x0
000873035 9131_ $$0G:(DE-HGF)POF3-511$$1G:(DE-HGF)POF3-510$$2G:(DE-HGF)POF3-500$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bKey Technologies$$lSupercomputing & Big Data$$vComputational Science and Mathematical Methods$$x1
000873035 9141_ $$y2020
000873035 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000873035 915__ $$0StatID:(DE-HGF)1050$$2StatID$$aDBCoverage$$bBIOSIS Previews
000873035 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
000873035 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search
000873035 915__ $$0StatID:(DE-HGF)1040$$2StatID$$aDBCoverage$$bZoological Record
000873035 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bSCI REP-UK : 2017
000873035 915__ $$0StatID:(DE-HGF)0501$$2StatID$$aDBCoverage$$bDOAJ Seal
000873035 915__ $$0StatID:(DE-HGF)0500$$2StatID$$aDBCoverage$$bDOAJ
000873035 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000873035 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000873035 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000873035 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5
000873035 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000873035 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC
000873035 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000873035 915__ $$0StatID:(DE-HGF)0310$$2StatID$$aDBCoverage$$bNCBI Molecular Biology Database
000873035 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000873035 915__ $$0StatID:(DE-HGF)0320$$2StatID$$aDBCoverage$$bPubMed Central
000873035 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List
000873035 920__ $$lyes
000873035 9201_ $$0I:(DE-Juel1)IAS-5-20120330$$kIAS-5$$lComputational Biomedicine$$x0
000873035 9201_ $$0I:(DE-Juel1)INM-9-20140121$$kINM-9$$lComputational Biomedicine$$x1
000873035 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x2
000873035 980__ $$ajournal
000873035 980__ $$aVDB
000873035 980__ $$aI:(DE-Juel1)IAS-5-20120330
000873035 980__ $$aI:(DE-Juel1)INM-9-20140121
000873035 980__ $$aI:(DE-Juel1)JSC-20090406
000873035 980__ $$aAPC
000873035 980__ $$aUNRESTRICTED
000873035 9801_ $$aAPC
000873035 9801_ $$aFullTexts