{"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","doi":"https://doi.org/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,"listed_in":["anvur-scientific","cwts-core","jufo-1","norway-1"],"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"},"volume":null,"type":"conference-paper","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":null,"display_name":"Janos Sallai","orcid":null,"observed_orcids":[]},"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"],"raw_orcid":null,"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,"observed_orcids":[]},"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"],"raw_orcid":null,"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,"observed_orcids":[]},"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"],"raw_orcid":null,"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","observed_orcids":["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"],"raw_orcid":null,"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","observed_orcids":["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"],"raw_orcid":null,"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","observed_orcids":["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"],"raw_orcid":null,"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","observed_orcids":["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"],"raw_orcid":null,"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","observed_orcids":["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"],"raw_orcid":null,"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":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I200719446"],"apc_list":null,"apc_paid":null,"fwci":2.9191,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.91598262,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"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":0.9682999849319458,"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":0.9682999849319458,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.024700000882148743,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10481","display_name":"Computer Graphics and Visualization Techniques","score":0.0010999999940395355,"subfield":{"id":"https://openalex.org/subfields/1704","display_name":"Computer Graphics and Computer-Aided Design"},"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/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.7639999985694885},{"id":"https://openalex.org/keywords/materials-design","display_name":"materials design","score":0.9610000252723694},{"id":"https://openalex.org/keywords/cloud-computing","display_name":"cloud computing","score":0.9779999852180481},{"id":"https://openalex.org/keywords/visual-programming","display_name":"visual programming","score":0.7490000128746033},{"id":"https://openalex.org/keywords/workflow-composition","display_name":"workflow composition","score":0.5630000233650208},{"id":"https://openalex.org/keywords/simulation-parameter-optimization","display_name":"simulation parameter optimization","score":0.5759999752044678},{"id":"https://openalex.org/keywords/reproducibility","display_name":"reproducibility","score":0.8180000185966492},{"id":"https://openalex.org/keywords/user-accessibility","display_name":"user accessibility","score":0.31700000166893005}],"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":2,"locations":[{"id":"doi:10.1016/j.procs.2014.05.187","doi":"https://doi.org/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,"listed_in":["anvur-scientific","cwts-core","jufo-1","norway-1"],"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"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.939.7757","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.939.7757","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://metamds.org/publications/Web-and_Cloud-based_Software_Infrastructure_for_Materials_Design.pdf","raw_type":"text"}],"best_oa_location":{"id":"doi:10.1016/j.procs.2014.05.187","doi":"https://doi.org/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,"listed_in":["anvur-scientific","cwts-core","jufo-1","norway-1"],"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":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":8,"referenced_works":["https://openalex.org/W1649645444","https://openalex.org/W2019952623","https://openalex.org/W2078391824","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/W7098853134","https://openalex.org/W2399073050","https://openalex.org/W2127821584","https://openalex.org/W7128692736","https://openalex.org/W2002862763","https://openalex.org/W2070630360","https://openalex.org/W7140096671","https://openalex.org/W3118861764","https://openalex.org/W2982292753","https://openalex.org/W6968820290"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1],"(MD)":[2],"simulations":[3,85,111],"play":[4],"an":[5,47],"important":[6],"role":[7],"in":[8,163],"materials":[9],"design.":[10],"However,":[11],"the":[12,16,26,33,62,79,116,130,150,153,159,177],"effective":[13],"use":[14],"of":[15,25,32,61,81,101,143,155,171,179],"most":[17],"widely":[18],"used":[19],"MD":[20,84],"simulators":[21,131],"require":[22],"significant":[23],"expertise":[24],"scientific":[27,180],"domain":[28],"and":[29,56,71,104,114,158,169,175],"deep":[30],"knowledge":[31],"given":[34],"software":[35,73],"tool":[36,44,67],"itself.":[37],"In":[38],"this":[39,66],"paper,":[40],"we":[41],"present":[42],"a":[43,69,98,164],"that":[45,77],"offers":[46],"intuitive,":[48],"component-oriented":[49],"approach":[50],"to":[51,96,108,125,166],"design":[52],"complex":[53],"molecular":[54],"systems":[55],"set":[57],"up":[58],"initial":[59],"conditions":[60],"simulations.":[63],"We":[64],"integrate":[65],"into":[68,83],"web-":[70],"cloud-based":[72],"infrastructure,":[74],"called":[75],"MetaMDS,":[76],"lowers":[78],"barrier":[80],"entry":[82],"for":[86,94,105],"practitioners.":[87],"The":[88],"web":[89],"interface":[90,121],"makes":[91,122],"it":[92,123],"possible":[93,124],"experts":[95],"build":[97],"rich":[99],"library":[100],"simulation":[102,145,173],"components":[103],"ordinary":[106],"users":[107],"create":[109,126],"full":[110],"by":[112],"parameterizing":[113],"composing":[115],"components.":[117],"A":[118],"visual":[119],"programming":[120],"optimization":[127],"workflows":[128],"where":[129],"are":[132,161],"invoked":[133],"multiple":[134],"times":[135],"with":[136],"various":[137,151],"parameter":[138],"configurations":[139,148],"based":[140],"on":[141],"results":[142,160],"earlier":[144],"runs.":[146],"Simulation":[147],"including":[149],"parameters,":[152],"version":[154],"tools":[156],"utilized":[157],"stored":[162],"database":[165],"support":[167],"searching":[168],"browsing":[170],"existing":[172],"outputs":[174],"facilitating":[176],"reproducibility":[178],"results.":[181]},"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":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}