{"id":"https://openalex.org/W7213938181","doi":"https://doi.org/10.64898/2026.09.14.751399","title":"Dynamic Pocketome of Trace Amine-Associated Receptors","display_name":"Dynamic Pocketome of Trace Amine-Associated Receptors","publication_year":2026,"publication_date":"2026-09-20","ids":{"openalex":"https://openalex.org/W7213938181","doi":"https://doi.org/10.64898/2026.09.14.751399"},"language":"en","primary_location":{"id":"doi:10.64898/2026.09.14.751399","doi":"https://doi.org/10.64898/2026.09.14.751399","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.09.14.751399","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/20/2026.09.14.751399.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/20/2026.09.14.751399.full.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5120203685","display_name":"Clarissa Rienaecker","orcid":"https://orcid.org/0000-0002-2075-3486","observed_orcids":["https://orcid.org/0000-0002-2075-3486"]},"institutions":[{"id":"https://openalex.org/I4210144923","display_name":"Leibniz-Institute for Food Systems Biology at the Technical University of Munich","ror":"https://ror.org/04sy7nb49","country_code":"DE","type":"facility","lineage":["https://openalex.org/I315704651","https://openalex.org/I4210144923"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Clarissa Rienaecker","raw_affiliation_strings":["Leibniz Institute for Food Systems Biology at the Technical University of Munich, Lise-Meitner-Str. 34, 85354 Freising, Germany","Technical University of Munich, Germany; TUM School of Life Sciences, Professorship for Chemoinformatics and Protein Modeling, Lise-Meitner-Str. 34, 85354 Freising, Germany"],"raw_orcid":"https://orcid.org/0000-0002-2075-3486","affiliations":[{"raw_affiliation_string":"Leibniz Institute for Food Systems Biology at the Technical University of Munich, Lise-Meitner-Str. 34, 85354 Freising, Germany","institution_ids":["https://openalex.org/I4210144923"]},{"raw_affiliation_string":"Technical University of Munich, Germany; TUM School of Life Sciences, Professorship for Chemoinformatics and Protein Modeling, Lise-Meitner-Str. 34, 85354 Freising, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009528606","display_name":"Alessandro Nicoli","orcid":"https://orcid.org/0000-0001-6177-9749","observed_orcids":["https://orcid.org/0000-0001-6177-9749"]},"institutions":[{"id":"https://openalex.org/I4210144923","display_name":"Leibniz-Institute for Food Systems Biology at the Technical University of Munich","ror":"https://ror.org/04sy7nb49","country_code":"DE","type":"facility","lineage":["https://openalex.org/I315704651","https://openalex.org/I4210144923"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Alessandro Nicoli","raw_affiliation_strings":["Leibniz Institute for Food Systems Biology at the Technical University of Munich, Lise-Meitner-Str. 34, 85354 Freising, Germany"],"raw_orcid":"https://orcid.org/0000-0001-6177-9749","affiliations":[{"raw_affiliation_string":"Leibniz Institute for Food Systems Biology at the Technical University of Munich, Lise-Meitner-Str. 34, 85354 Freising, Germany","institution_ids":["https://openalex.org/I4210144923"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069377650","display_name":"Jana Selent","orcid":"https://orcid.org/0000-0002-1844-4449","observed_orcids":["https://orcid.org/0000-0002-1844-4449"]},"institutions":[{"id":"https://openalex.org/I170486558","display_name":"Universitat Pompeu Fabra","ror":"https://ror.org/04n0g0b29","country_code":"ES","type":"education","lineage":["https://openalex.org/I170486558"]},{"id":"https://openalex.org/I4210130874","display_name":"Hospital Del Mar","ror":"https://ror.org/03a8gac78","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210130874"]},{"id":"https://openalex.org/I4210156109","display_name":"Hospital del Mar Research Institute","ror":"https://ror.org/042nkmz09","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210156109","https://openalex.org/I4387153040"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jana Selent","raw_affiliation_strings":["Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute & Pompeu Fabra University, Barcelona, Spain"],"raw_orcid":"https://orcid.org/0000-0002-1844-4449","affiliations":[{"raw_affiliation_string":"Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute & Pompeu Fabra University, Barcelona, Spain","institution_ids":["https://openalex.org/I170486558","https://openalex.org/I4210130874","https://openalex.org/I4210156109"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080989278","display_name":"Antonella Di Pizio","orcid":"https://orcid.org/0000-0002-8520-5165","observed_orcids":["https://orcid.org/0000-0002-8520-5165"]},"institutions":[{"id":"https://openalex.org/I4210144923","display_name":"Leibniz-Institute for Food Systems Biology at the Technical University of Munich","ror":"https://ror.org/04sy7nb49","country_code":"DE","type":"facility","lineage":["https://openalex.org/I315704651","https://openalex.org/I4210144923"]},{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Antonella Di Pizio","raw_affiliation_strings":["Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, Garching, Germany","Leibniz Institute for Food Systems Biology at the Technical University of Munich, Lise-Meitner-Str. 34, 85354 Freising, Germany","Technical University of Munich, Germany; TUM School of Life Sciences, Professorship for Chemoinformatics and Protein Modeling, Lise-Meitner-Str. 34, 85354 Freising, Germany"],"raw_orcid":"https://orcid.org/0000-0002-8520-5165","affiliations":[{"raw_affiliation_string":"Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, Garching, Germany","institution_ids":["https://openalex.org/I62916508"]},{"raw_affiliation_string":"Leibniz Institute for Food Systems Biology at the Technical University of Munich, Lise-Meitner-Str. 34, 85354 Freising, Germany","institution_ids":["https://openalex.org/I4210144923"]},{"raw_affiliation_string":"Technical University of Munich, Germany; TUM School of Life Sciences, Professorship for Chemoinformatics and Protein Modeling, Lise-Meitner-Str. 34, 85354 Freising, Germany","institution_ids":["https://openalex.org/I62916508"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5080989278"],"corresponding_institution_ids":["https://openalex.org/I4210144923","https://openalex.org/I62916508"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9872999787330627,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9872999787330627,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.006500000134110451,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.0035000001080334187,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/trace-amine-associated-receptors","display_name":"trace amine-associated receptors","score":0.9990000128746033},{"id":"https://openalex.org/keywords/taar1","display_name":"TAAR1","score":0.8740000128746033},{"id":"https://openalex.org/keywords/class-a-gpcrs","display_name":"class A GPCRs","score":0.8700000047683716},{"id":"https://openalex.org/keywords/orthosteric-site","display_name":"orthosteric binding site","score":0.703000009059906},{"id":"https://openalex.org/keywords/allosteric-pocket","display_name":"allosteric pocket","score":0.9150000214576721},{"id":"https://openalex.org/keywords/ligand-binding","display_name":"ligand binding","score":0.703000009059906},{"id":"https://openalex.org/keywords/apo-and-holo-states","display_name":"apo and holo states","score":0.9190000295639038},{"id":"https://openalex.org/keywords/cavity-detection","display_name":"cavity detection","score":0.6759999990463257},{"id":"https://openalex.org/keywords/receptor-plasticity","display_name":"receptor plasticity","score":0.6470000147819519},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.5960000157356262}],"concepts":[{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.6251000165939331},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.5906000137329102},{"id":"https://openalex.org/C75291252","wikidata":"https://www.wikidata.org/wiki/Q1315756","display_name":"TRACE (psycholinguistics)","level":2,"score":0.5184000134468079},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4878999888896942},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4756999909877777},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.46889999508857727},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.4666000008583069},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.46399998664855957},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.390500009059906},{"id":"https://openalex.org/C4679612","wikidata":"https://www.wikidata.org/wiki/Q866298","display_name":"Aggregate (composite)","level":2,"score":0.3610000014305115},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.3513999879360199},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.3434999883174896},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.33169999718666077},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.326200008392334},{"id":"https://openalex.org/C154504017","wikidata":"https://www.wikidata.org/wiki/Q853614","display_name":"Identifier","level":2,"score":0.32120001316070557},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3183000087738037},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2720000147819519}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.64898/2026.09.14.751399","doi":"https://doi.org/10.64898/2026.09.14.751399","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.09.14.751399","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/20/2026.09.14.751399.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.64898/2026.09.14.751399","doi":"https://doi.org/10.64898/2026.09.14.751399","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.09.14.751399","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/20/2026.09.14.751399.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213938181.pdf","grobid_xml":"https://content.openalex.org/works/W7213938181.grobid-xml"},"referenced_works_count":31,"referenced_works":["https://openalex.org/W2011301426","https://openalex.org/W2029667189","https://openalex.org/W2031168104","https://openalex.org/W2109014958","https://openalex.org/W2130479394","https://openalex.org/W2140831051","https://openalex.org/W2158076215","https://openalex.org/W2510475640","https://openalex.org/W2520075163","https://openalex.org/W2782382515","https://openalex.org/W2783313812","https://openalex.org/W2860035592","https://openalex.org/W3042198040","https://openalex.org/W3163511095","https://openalex.org/W4285736861","https://openalex.org/W4376132394","https://openalex.org/W4377989989","https://openalex.org/W4388452981","https://openalex.org/W4388452988","https://openalex.org/W4388628827","https://openalex.org/W4388870365","https://openalex.org/W4391719057","https://openalex.org/W4400479156","https://openalex.org/W4401123418","https://openalex.org/W4401989200","https://openalex.org/W4403381623","https://openalex.org/W4403674904","https://openalex.org/W4405987140","https://openalex.org/W4411695720","https://openalex.org/W4415734466","https://openalex.org/W6969215068"],"related_works":["https://openalex.org/W4200317736","https://openalex.org/W4388452981","https://openalex.org/W4413612541","https://openalex.org/W4402037287","https://openalex.org/W4383501025","https://openalex.org/W4388043287","https://openalex.org/W4391641894","https://openalex.org/W2012065981","https://openalex.org/W2100781591","https://openalex.org/W1788587012"],"abstract_inverted_index":{"Abstract":[0,244],"Trace":[1],"amine-associated":[2],"receptors":[3],"(TAARs)":[4],"are":[5,163,171],"class":[6],"A":[7],"GPCRs":[8],"that":[9,138,160],"span":[10],"two":[11],"distinct":[12],"physiological":[13],"roles:":[14],"TAAR1":[15],"is":[16,146,176,225],"a":[17,64,110,134,174,189,207,226],"CNS":[18],"drug":[19],"target,":[20],"whereas":[21],"TAAR2":[22],"to":[23,58,133,183,197,239],"TAAR9":[24],"detect":[25],"volatile":[26],"amines":[27],"in":[28,77,84,165,210],"the":[29,50,54,78,98,115,141,150,166,200,203,219,231],"olfactory":[30],"epithelium.":[31],"Recent":[32],"experimental":[33,69],"structures":[34,70],"resolve":[35],"their":[36,128],"architecture":[37],"and":[38,53,74,80,95,153,213],"ligand-binding":[39],"mode,":[40],"but":[41],"capture":[42],"only":[43],"static":[44],"snapshots,":[45],"which":[46,158,188],"cannot":[47],"address":[48],"how":[49],"binding":[51],"site":[52,205],"overall":[55],"pocketome":[56,228],"respond":[57],"ligand":[59,175],"binding.":[60],"Here,":[61],"we":[62],"present":[63],"simulation":[65],"library":[66],"comprising":[67],"26":[68],"of":[71,89,155,218,230],"four":[72],"human":[73],"murine":[75],"genes":[76],"apo":[79,117,167],"holo":[81,129],"states,":[82],"each":[83,103],"triplicate":[85],"(total":[86],"aggregate":[87],"time":[88],"156":[90],"\u00b5s).":[91],"Cavities":[92],"were":[93,119],"detected":[94],"analysed":[96],"across":[97,186,216],"entire":[99],"receptor":[100],"surface":[101],"throughout":[102],"trajectory.":[104],"Orthosteric":[105],"changes":[106],"did":[107],"not":[108],"follow":[109],"single":[111,208],"direction":[112],"when":[113,173],"comparing":[114],"states:":[116],"sites":[118],"neither":[120],"uniformly":[121,124],"smaller":[122],"nor":[123],"more":[125],"flexible":[126],"than":[127],"counterparts,":[130],"instead":[131],"pointing":[132],"receptor-specific":[135],"ligand-receptor":[136],"interplay":[137],"propagates":[139],"beyond":[140],"orthosteric":[142,204],"pocket.":[143],"This":[144],"plasticity":[145],"further":[147],"highlighted":[148],"by":[149,235],"size":[151],"composition":[152],"stability":[154],"allosteric":[156],"pockets,":[157],"proves":[159],"some":[161],"regions":[162],"larger":[164,172],"state":[168],"while":[169],"others":[170],"present.":[177],"Resolving":[178],"such":[179],"trends":[180],"required":[181],"pockets":[182,215],"be":[184],"comparable":[185],"trajectories,":[187],"novel":[190],"global":[191],"identifier":[192],"(GID)":[193],"provides.":[194],"Although":[195],"agnostic":[196],"functional":[198],"annotation,":[199],"GID":[201],"recovered":[202],"as":[206],"region":[209],"both":[211],"states":[212],"matched":[214],"replicates":[217],"same":[220],"receptor-state":[221],"pair.":[222],"The":[223],"result":[224],"dynamic":[227],"map":[229],"TAAR":[232],"family":[233],"obtained":[234],"an":[236],"approach":[237],"transferable":[238],"other":[240],"membrane":[241],"proteins.":[242],"Graphical":[243]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-22T00:00:00"}