{"id":"https://openalex.org/W4414830174","doi":"https://doi.org/10.1021/acs.jcim.5c01661","title":"PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein Complexes","display_name":"PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein Complexes","publication_year":2025,"publication_date":"2025-10-03","ids":{"openalex":"https://openalex.org/W4414830174","doi":"https://doi.org/10.1021/acs.jcim.5c01661","pmid":"https://pubmed.ncbi.nlm.nih.gov/41043810"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01661","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01661","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5080010240","display_name":"Suman Samantray","orcid":"https://orcid.org/0000-0003-3361-9582"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I4210113003","display_name":"Physical Sciences (United States)","ror":"https://ror.org/021qvjc46","country_code":"US","type":"company","lineage":["https://openalex.org/I4210113003"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Suman Samantray","raw_affiliation_strings":["Pacific Northwest National Laboratory","Physical Sciences Division","Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"raw_orcid":"https://orcid.org/0000-0003-3361-9582","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Physical Sciences Division","institution_ids":["https://openalex.org/I4210113003"]},{"raw_affiliation_string":"Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Margot Lockwood","orcid":null},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Margot Lockwood","raw_affiliation_strings":["Environmental Molecular Sciences Laboratory","Pacific Northwest National Laboratory","Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Environmental Molecular Sciences Laboratory","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","institution_ids":["https://openalex.org/I142606810","https://openalex.org/I2801280572"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076775259","display_name":"Amity Andersen","orcid":"https://orcid.org/0000-0002-6529-0905"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amity Andersen","raw_affiliation_strings":["Environmental Molecular Sciences Laboratory","Pacific Northwest National Laboratory","Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States"],"raw_orcid":"https://orcid.org/0000-0002-6529-0905","affiliations":[{"raw_affiliation_string":"Environmental Molecular Sciences Laboratory","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","institution_ids":["https://openalex.org/I142606810","https://openalex.org/I2801280572"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069011804","display_name":"Ho Shin Kim","orcid":"https://orcid.org/0000-0002-8866-2126"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I4210113003","display_name":"Physical Sciences (United States)","ror":"https://ror.org/021qvjc46","country_code":"US","type":"company","lineage":["https://openalex.org/I4210113003"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hoshin Kim","raw_affiliation_strings":["Pacific Northwest National Laboratory","Physical Sciences Division","Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"raw_orcid":"https://orcid.org/0000-0002-8866-2126","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Physical Sciences Division","institution_ids":["https://openalex.org/I4210113003"]},{"raw_affiliation_string":"Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114341109","display_name":"Paul Rigor","orcid":"https://orcid.org/0000-0003-0724-0421"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I4210143490","display_name":"Computing Center","ror":"https://ror.org/0557kgc34","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210143490","https://openalex.org/I4210148470"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Paul Rigor","raw_affiliation_strings":["Center for Continuum Computing","Pacific Northwest National Laboratory","Center for Continuum Computing, Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Continuum Computing","institution_ids":["https://openalex.org/I4210143490"]},{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Center for Continuum Computing, Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042375063","display_name":"Margaret S. Cheung","orcid":"https://orcid.org/0000-0001-9235-7661"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I2801280572","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Margaret S. Cheung","raw_affiliation_strings":["Environmental Molecular Sciences Laboratory","Pacific Northwest National Laboratory","Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States"],"raw_orcid":"https://orcid.org/0000-0001-9235-7661","affiliations":[{"raw_affiliation_string":"Environmental Molecular Sciences Laboratory","institution_ids":["https://openalex.org/I2801280572"]},{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States","institution_ids":["https://openalex.org/I142606810","https://openalex.org/I2801280572"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064415898","display_name":"Daniel Mej\u0131\u0301a-Rodr\u0131\u0301guez","orcid":"https://orcid.org/0000-0002-0350-2941"},"institutions":[{"id":"https://openalex.org/I142606810","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307","country_code":"US","type":"facility","lineage":["https://openalex.org/I1325736334","https://openalex.org/I1330989302","https://openalex.org/I142606810","https://openalex.org/I39565521"]},{"id":"https://openalex.org/I4210113003","display_name":"Physical Sciences (United States)","ror":"https://ror.org/021qvjc46","country_code":"US","type":"company","lineage":["https://openalex.org/I4210113003"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Daniel Mejia-Rodriguez","raw_affiliation_strings":["Pacific Northwest National Laboratory","Physical Sciences Division","Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States"],"raw_orcid":"https://orcid.org/0000-0002-0350-2941","affiliations":[{"raw_affiliation_string":"Pacific Northwest National Laboratory","institution_ids":["https://openalex.org/I142606810"]},{"raw_affiliation_string":"Physical Sciences Division","institution_ids":["https://openalex.org/I4210113003"]},{"raw_affiliation_string":"Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States","institution_ids":["https://openalex.org/I142606810"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5042375063","https://openalex.org/A5064415898"],"corresponding_institution_ids":["https://openalex.org/I142606810","https://openalex.org/I2801280572","https://openalex.org/I4210113003"],"apc_list":null,"apc_paid":null,"fwci":4.7228,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.95651647,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":98},"biblio":{"volume":"65","issue":"20","first_page":"11473","last_page":"11485"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9247000217437744,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},"topics":[{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9247000217437744,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9036999940872192,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.8291000127792358},{"id":"https://openalex.org/keywords/cloud-computing","display_name":"Cloud computing","score":0.7813000082969666},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.5803999900817871},{"id":"https://openalex.org/keywords/code-refactoring","display_name":"Code refactoring","score":0.5720000267028809},{"id":"https://openalex.org/keywords/scope","display_name":"Scope (computer science)","score":0.44670000672340393},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.4189000129699707},{"id":"https://openalex.org/keywords/scheduling","display_name":"Scheduling (production processes)","score":0.41530001163482666}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8291000127792358},{"id":"https://openalex.org/C79974875","wikidata":"https://www.wikidata.org/wiki/Q483639","display_name":"Cloud computing","level":2,"score":0.7813000082969666},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7297000288963318},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.5803999900817871},{"id":"https://openalex.org/C152752567","wikidata":"https://www.wikidata.org/wiki/Q116877","display_name":"Code refactoring","level":3,"score":0.5720000267028809},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.48809999227523804},{"id":"https://openalex.org/C2778012447","wikidata":"https://www.wikidata.org/wiki/Q1034415","display_name":"Scope (computer science)","level":2,"score":0.44670000672340393},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.4189000129699707},{"id":"https://openalex.org/C206729178","wikidata":"https://www.wikidata.org/wiki/Q2271896","display_name":"Scheduling (production processes)","level":2,"score":0.41530001163482666},{"id":"https://openalex.org/C2777615720","wikidata":"https://www.wikidata.org/wiki/Q11888847","display_name":"Prioritization","level":2,"score":0.39410001039505005},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.3668999969959259},{"id":"https://openalex.org/C46111723","wikidata":"https://www.wikidata.org/wiki/Q471857","display_name":"Proteomics","level":3,"score":0.35350000858306885},{"id":"https://openalex.org/C206345919","wikidata":"https://www.wikidata.org/wiki/Q20380951","display_name":"Resource (disambiguation)","level":2,"score":0.3321000039577484},{"id":"https://openalex.org/C140824633","wikidata":"https://www.wikidata.org/wiki/Q2808660","display_name":"Workflow management system","level":3,"score":0.3248000144958496},{"id":"https://openalex.org/C123657996","wikidata":"https://www.wikidata.org/wiki/Q12271","display_name":"Architecture","level":2,"score":0.2863999903202057},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.2858999967575073},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.2572000026702881},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.2502000033855438}],"mesh":[{"descriptor_ui":"D000067917","descriptor_name":"Cloud Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000067917","descriptor_name":"Cloud Computing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011499","descriptor_name":"Protein Processing, Post-Translational","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011499","descriptor_name":"Protein Processing, Post-Translational","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01661","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01661","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41043810","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41043810","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1230889638","display_name":null,"funder_award_id":"FWP 81832","funder_id":"https://openalex.org/F4320337509","funder_display_name":"Biological and Environmental Research"},{"id":"https://openalex.org/G7293342894","display_name":null,"funder_award_id":"61054","funder_id":"https://openalex.org/F4320318719","funder_display_name":"Environmental Molecular Sciences Laboratory"}],"funders":[{"id":"https://openalex.org/F4320318719","display_name":"Environmental Molecular Sciences Laboratory","ror":"https://ror.org/04rc0xn13"},{"id":"https://openalex.org/F4320337509","display_name":"Biological and Environmental Research","ror":"https://ror.org/0114b2m14"},{"id":"https://openalex.org/F4320338354","display_name":"Pacific Northwest National Laboratory","ror":"https://ror.org/05h992307"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1521256352","https://openalex.org/W1549011594","https://openalex.org/W1596936080","https://openalex.org/W1914280947","https://openalex.org/W2008708467","https://openalex.org/W2054523600","https://openalex.org/W2057477511","https://openalex.org/W2077351642","https://openalex.org/W2126103104","https://openalex.org/W2128572087","https://openalex.org/W2155081737","https://openalex.org/W2161169357","https://openalex.org/W2767555294","https://openalex.org/W2804145951","https://openalex.org/W2896181919","https://openalex.org/W2969318262","https://openalex.org/W2977304844","https://openalex.org/W3020638658","https://openalex.org/W3035076119","https://openalex.org/W3083406432","https://openalex.org/W3107983660","https://openalex.org/W3152110994","https://openalex.org/W3164652719","https://openalex.org/W3174693957","https://openalex.org/W3211314960","https://openalex.org/W4283204138","https://openalex.org/W4386750094","https://openalex.org/W4388014410","https://openalex.org/W4392755399","https://openalex.org/W4396606195","https://openalex.org/W4401405048","https://openalex.org/W4407492081"],"related_works":[],"abstract_inverted_index":{"We":[0,34,59],"developed":[1],"an":[2,118],"advanced":[3],"computational":[4,107],"framework":[5],"to":[6,87,92,99,123,147,170],"accelerate":[7],"the":[8,11,28,44,101,106,124,136,140,143,153,156,161],"study":[9],"of":[10,13,48,63,109,113,127,155],"impact":[12],"post-translational":[14],"modifications":[15],"on":[16,27,80,117,135,160],"protein":[17,115,120],"structures":[18],"and":[19,46,78,96,166],"interactions":[20],"(PTM-Psi)":[21],"using":[22],"asynchronous,":[23],"loosely":[24],"coupled":[25],"workflows":[26],"Azure":[29],"Quantum":[30],"Elements":[31],"Cloud":[32],"platform.":[33],"seamlessly":[35],"integrate":[36],"emerging":[37],"cloud":[38,102,157,162],"computing":[39],"assets":[40],"that":[41],"further":[42],"expand":[43],"scope":[45],"capability":[47],"PTM-Psi":[49,134,159],"Python":[50],"package":[51],"by":[52,151],"refactoring":[53],"it":[54],"into":[55],"a":[56,61,67,110,177],"cloud-compatible":[57],"library.":[58],"employed":[60],"\"workflow":[62],"workflows\"":[64],"approach,":[65],"wherein":[66],"parent":[68],"workflow":[69],"spawns":[70],"one":[71],"or":[72],"more":[73],"child":[74],"workflows,":[75],"managing":[76],"them,":[77],"acting":[79],"their":[81],"results.":[82],"This":[83],"approach":[84],"enabled":[85],"us":[86,98],"optimize":[88],"resource":[89],"allocation":[90],"according":[91],"each":[93],"workflow's":[94],"needs":[95],"allowed":[97],"use":[100],"heterogeneous":[103],"architecture":[104],"for":[105,142,176],"investigation":[108],"combinatorial":[111],"explosion":[112],"thiol":[114,144],"PTMs":[116],"exemplary":[119],"megacomplex":[121],"critical":[122],"Calvin-Benson":[125],"cycle":[126],"light-dependent":[128],"sugar":[129],"production":[130],"in":[131],"cyanobacteria.":[132],"With":[133],"cloud,":[137],"we":[138],"transformed":[139],"pipeline":[141],"PTM":[145],"analysis":[146],"achieve":[148],"high":[149],"throughput":[150],"leveraging":[152],"strengths":[154],"service.":[158],"reduces":[163],"operational":[164],"complexity":[165],"lowers":[167],"entry":[168],"barriers":[169],"data":[171],"interpretation":[172],"with":[173],"structural":[174],"modeling":[175],"redox":[178],"proteomics":[179],"mass":[180],"spectrometry":[181],"specialist.":[182]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
