{"id":"https://openalex.org/W2072498743","doi":"https://doi.org/10.1016/j.procs.2014.05.187","title":"Web- and Cloud-based Software Infrastructure for Materials Design","display_name":"Web- and Cloud-based Software Infrastructure for Materials Design","publication_year":2014,"publication_date":"2014-01-01","ids":{"openalex":"https://openalex.org/W2072498743","doi":"https://doi.org/10.1016/j.procs.2014.05.187","mag":"2072498743"},"language":"en","primary_location":{"id":"doi:10.1016/j.procs.2014.05.187","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2014.05.187","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.1016/j.procs.2014.05.187","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5081832177","display_name":"J\u00e1nos Sallai","orcid":"https://orcid.org/0000-0001-6674-1942"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Janos Sallai","raw_affiliation_strings":["Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA"],"affiliations":[{"raw_affiliation_string":"Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030635078","display_name":"Gergely Varga","orcid":null},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gergely Varga","raw_affiliation_strings":["Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA"],"affiliations":[{"raw_affiliation_string":"Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011980785","display_name":"S. David Toth","orcid":null},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sara Toth","raw_affiliation_strings":["Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA"],"affiliations":[{"raw_affiliation_string":"Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028183845","display_name":"Christopher R. Iacovella","orcid":"https://orcid.org/0000-0003-0557-0427"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher Iacovella","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007464024","display_name":"Christoph Klein","orcid":"https://orcid.org/0000-0003-2019-6074"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christoph Klein","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072586806","display_name":"Clare McCabe","orcid":"https://orcid.org/0000-0002-8552-9135"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Clare McCabe","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086257343","display_name":"\u00c1kos L\u00e9deczi","orcid":"https://orcid.org/0000-0003-2876-585X"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Akos Ledeczi","raw_affiliation_strings":["Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA"],"affiliations":[{"raw_affiliation_string":"Institute for Software Integrated Systems; Vanderbilt University; Nashville TN USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049584797","display_name":"Peter T. Cummings","orcid":"https://orcid.org/0000-0002-9766-2216"},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter T. Cummings","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA","institution_ids":["https://openalex.org/I200719446"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5081832177"],"corresponding_institution_ids":["https://openalex.org/I200719446"],"apc_list":null,"apc_paid":null,"fwci":4.0686,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.94770974,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"29","issue":null,"first_page":"2034","last_page":"2044"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9994999766349792,"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":0.9994999766349792,"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/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10101","display_name":"Cloud Computing and Resource Management","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.9285371899604797},{"id":"https://openalex.org/keywords/cloud-computing","display_name":"Cloud computing","score":0.6867033243179321},{"id":"https://openalex.org/keywords/web-application","display_name":"Web application","score":0.63725346326828},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5044437646865845},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.4564597010612488},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.4360874891281128},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.33368343114852905},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.23593172430992126}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.9285371899604797},{"id":"https://openalex.org/C79974875","wikidata":"https://www.wikidata.org/wiki/Q483639","display_name":"Cloud computing","level":2,"score":0.6867033243179321},{"id":"https://openalex.org/C118643609","wikidata":"https://www.wikidata.org/wiki/Q189210","display_name":"Web application","level":2,"score":0.63725346326828},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5044437646865845},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.4564597010612488},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.4360874891281128},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.33368343114852905},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.23593172430992126}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.procs.2014.05.187","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2014.05.187","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1016/j.procs.2014.05.187","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2014.05.187","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.6499999761581421}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":9,"referenced_works":["https://openalex.org/W1649645444","https://openalex.org/W2019952623","https://openalex.org/W2078391824","https://openalex.org/W2119243051","https://openalex.org/W2134345746","https://openalex.org/W2143809568","https://openalex.org/W2399073050","https://openalex.org/W3150495507","https://openalex.org/W4240405361"],"related_works":["https://openalex.org/W4244478748","https://openalex.org/W4223488648","https://openalex.org/W2134969820","https://openalex.org/W2251605416","https://openalex.org/W4205786897","https://openalex.org/W3150465815","https://openalex.org/W2802581102","https://openalex.org/W1997222214","https://openalex.org/W2070395303","https://openalex.org/W3020139090"],"abstract_inverted_index":{"Abstract":[0],"Molecular":[3],"dynamics":[4],"(MD)":[5],"simulations":[6,88,114],"play":[7],"an":[8,50],"important":[9],"role":[10],"in":[11,166],"materials":[12],"design.":[13],"However,":[14],"the":[15,19,29,36,65,82,119,133,153,156,162,180],"effective":[16],"use":[17],"of":[18,28,35,64,84,104,146,158,174,182],"most":[20],"widely":[21],"used":[22],"MD":[23,87],"simulators":[24,134],"require":[25],"significant":[26],"expertise":[27],"scientific":[30,183],"domain":[31],"and":[32,59,74,107,117,161,172,178],"deep":[33],"knowledge":[34],"given":[37],"software":[38,76],"tool":[39,47,70],"itself.":[40],"In":[41],"this":[42,69],"paper,":[43],"we":[44],"present":[45],"a":[46,72,101,167],"that":[48,80],"offers":[49],"intuitive,":[51],"component-oriented":[52],"approach":[53],"to":[54,99,111,128,169],"design":[55],"complex":[56],"molecular":[57],"systems":[58],"set":[60],"up":[61],"initial":[62],"conditions":[63],"simulations.":[66],"We":[67],"integrate":[68],"into":[71,86],"web-":[73],"cloud-based":[75],"infrastructure,":[77],"called":[78],"MetaMDS,":[79],"lowers":[81],"barrier":[83],"entry":[85],"for":[89,97,108],"practitioners.":[90],"The":[91],"web":[92],"interface":[93,124],"makes":[94,125],"it":[95,126],"possible":[96,127],"experts":[98],"build":[100],"rich":[102],"library":[103],"simulation":[105,148,176],"components":[106],"ordinary":[109],"users":[110],"create":[112,129],"full":[113],"by":[115],"parameterizing":[116],"composing":[118],"components.":[120],"A":[121],"visual":[122],"programming":[123],"optimization":[130],"workflows":[131],"where":[132],"are":[135,164],"invoked":[136],"multiple":[137],"times":[138],"with":[139],"various":[140,154],"parameter":[141],"configurations":[142,151],"based":[143],"on":[144],"results":[145,163],"earlier":[147],"runs.":[149],"Simulation":[150],"including":[152],"parameters,":[155],"version":[157],"tools":[159],"utilized":[160],"stored":[165],"database":[168],"support":[170],"searching":[171],"browsing":[173],"existing":[175],"outputs":[177],"facilitating":[179],"reproducibility":[181],"results.":[184]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
