{"id":"https://openalex.org/W4320896615","doi":"https://doi.org/10.1021/acs.jcim.2c01498","title":"MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC","display_name":"MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC","publication_year":2023,"publication_date":"2023-02-15","ids":{"openalex":"https://openalex.org/W4320896615","doi":"https://doi.org/10.1021/acs.jcim.2c01498","pmid":"https://pubmed.ncbi.nlm.nih.gov/36791286"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01498","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01498","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/A5041490696","display_name":"Brad Crawford","orcid":"https://orcid.org/0000-0003-0638-7333"},"institutions":[{"id":"https://openalex.org/I185443292","display_name":"Wayne State University","ror":"https://ror.org/01070mq45","country_code":"US","type":"education","lineage":["https://openalex.org/I185443292"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Brad Crawford","raw_affiliation_strings":["Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States","institution_ids":["https://openalex.org/I185443292"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021394259","display_name":"Umesh Timalsina","orcid":"https://orcid.org/0000-0002-5430-3993"},"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"]},{"id":"https://openalex.org/I4210160740","display_name":"Integrated Software (United States)","ror":"https://ror.org/05dp7m259","country_code":"US","type":"company","lineage":["https://openalex.org/I4210160740"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Umesh Timalsina","raw_affiliation_strings":["Institute for Software Integrated Systems (ISIS), Vanderbilt University, Nashville, Tennessee 37212, United States"],"affiliations":[{"raw_affiliation_string":"Institute for Software Integrated Systems (ISIS), Vanderbilt University, Nashville, Tennessee 37212, United States","institution_ids":["https://openalex.org/I4210160740","https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051579231","display_name":"Co D. Quach","orcid":"https://orcid.org/0000-0002-1255-4161"},"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":"Co D. Quach","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States","Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076926873","display_name":"Nicholas C. Craven","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":"Nicholas C. Craven","raw_affiliation_strings":["Interdisciplinary Material Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States","Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States"],"affiliations":[{"raw_affiliation_string":"Interdisciplinary Material Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023463902","display_name":"Justin Gilmer","orcid":"https://orcid.org/0000-0002-6915-5591"},"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":"Justin B. Gilmer","raw_affiliation_strings":["Interdisciplinary Material Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States","Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States"],"affiliations":[{"raw_affiliation_string":"Interdisciplinary Material Science Program, Vanderbilt University, Nashville, Tennessee 37235-0106, United States","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States","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, Tennessee 37235-1604, United States","Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","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, Tennessee 37235-1604, United States","Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, United States","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, Tennessee 37212, United States","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003802798","display_name":"Jeffrey J. Potoff","orcid":"https://orcid.org/0000-0002-4421-8787"},"institutions":[{"id":"https://openalex.org/I185443292","display_name":"Wayne State University","ror":"https://ror.org/01070mq45","country_code":"US","type":"education","lineage":["https://openalex.org/I185443292"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jeffrey J. Potoff","raw_affiliation_strings":["Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Wayne State University, Detroit, Michigan 48202-4050, United States","institution_ids":["https://openalex.org/I185443292"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5003802798"],"corresponding_institution_ids":["https://openalex.org/I185443292"],"apc_list":null,"apc_paid":null,"fwci":1.2732,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.76558185,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"63","issue":"4","first_page":"1218","last_page":"1228"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9891999959945679,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9891999959945679,"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/T11986","display_name":"Scientific Computing and Data Management","score":0.9886999726295471,"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/T13650","display_name":"Computational Physics and Python Applications","score":0.9767000079154968,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/python","display_name":"Python (programming language)","score":0.8642768859863281},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.7298101782798767},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6444368958473206},{"id":"https://openalex.org/keywords/monte-carlo-method","display_name":"Monte Carlo method","score":0.5988415479660034},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5137549638748169},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.4099581241607666},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.329079806804657},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.12340551614761353},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09802231192588806},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.07163053750991821}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.8642768859863281},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7298101782798767},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6444368958473206},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5988415479660034},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5137549638748169},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.4099581241607666},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.329079806804657},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.12340551614761353},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09802231192588806},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.07163053750991821}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017753","descriptor_name":"Ecosystem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017753","descriptor_name":"Ecosystem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017753","descriptor_name":"Ecosystem","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":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c01498","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01498","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:36791286","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36791286","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/G7101354723","display_name":null,"funder_award_id":"OAC-1835713","funder_id":"https://openalex.org/F4320337377","funder_display_name":"Office of Advanced Cyberinfrastructure"},{"id":"https://openalex.org/G947903964","display_name":null,"funder_award_id":"OAC-1835874","funder_id":"https://openalex.org/F4320337377","funder_display_name":"Office of Advanced Cyberinfrastructure"}],"funders":[{"id":"https://openalex.org/F4320337377","display_name":"Office of Advanced Cyberinfrastructure","ror":"https://ror.org/04nh1dc89"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":117,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1523494757","https://openalex.org/W1553864921","https://openalex.org/W1677747913","https://openalex.org/W1969493239","https://openalex.org/W1975147762","https://openalex.org/W1978491189","https://openalex.org/W1989602838","https://openalex.org/W1998017337","https://openalex.org/W1999638776","https://openalex.org/W2000456051","https://openalex.org/W2003670327","https://openalex.org/W2003949305","https://openalex.org/W2019465613","https://openalex.org/W2019701333","https://openalex.org/W2021520922","https://openalex.org/W2024762727","https://openalex.org/W2025712137","https://openalex.org/W2029723863","https://openalex.org/W2030785018","https://openalex.org/W2030971064","https://openalex.org/W2036235790","https://openalex.org/W2037788435","https://openalex.org/W2038702914","https://openalex.org/W2039342899","https://openalex.org/W2042207900","https://openalex.org/W2043383571","https://openalex.org/W2046855600","https://openalex.org/W2047518132","https://openalex.org/W2051381895","https://openalex.org/W2052226480","https://openalex.org/W2053379287","https://openalex.org/W2053875610","https://openalex.org/W2057573569","https://openalex.org/W2060899896","https://openalex.org/W2061077039","https://openalex.org/W2062461420","https://openalex.org/W2066414494","https://openalex.org/W2067468321","https://openalex.org/W2070753604","https://openalex.org/W2078402834","https://openalex.org/W2084266203","https://openalex.org/W2085822586","https://openalex.org/W2086946786","https://openalex.org/W2092150869","https://openalex.org/W2094698015","https://openalex.org/W2100716186","https://openalex.org/W2104630281","https://openalex.org/W2107475178","https://openalex.org/W2109154308","https://openalex.org/W2111131931","https://openalex.org/W2119267663","https://openalex.org/W2120038047","https://openalex.org/W2127821584","https://openalex.org/W2129113115","https://openalex.org/W2131643298","https://openalex.org/W2132262459","https://openalex.org/W2139447954","https://openalex.org/W2140151763","https://openalex.org/W2141939342","https://openalex.org/W2147993766","https://openalex.org/W2150981663","https://openalex.org/W2156142084","https://openalex.org/W2156454985","https://openalex.org/W2170198945","https://openalex.org/W2206954826","https://openalex.org/W2299462441","https://openalex.org/W2326118068","https://openalex.org/W2397547384","https://openalex.org/W2420659973","https://openalex.org/W2430656774","https://openalex.org/W2472797552","https://openalex.org/W2528766162","https://openalex.org/W2540491215","https://openalex.org/W2564298127","https://openalex.org/W2565058004","https://openalex.org/W2592329831","https://openalex.org/W2608747371","https://openalex.org/W2738737407","https://openalex.org/W2785073945","https://openalex.org/W2788895197","https://openalex.org/W2885070939","https://openalex.org/W2894639568","https://openalex.org/W2899486619","https://openalex.org/W2905443197","https://openalex.org/W2906841768","https://openalex.org/W2941138866","https://openalex.org/W2950669909","https://openalex.org/W2963268124","https://openalex.org/W2980173101","https://openalex.org/W2985557135","https://openalex.org/W3003571960","https://openalex.org/W3015468924","https://openalex.org/W3015598776","https://openalex.org/W3042908073","https://openalex.org/W3046057334","https://openalex.org/W3046751266","https://openalex.org/W3099282028","https://openalex.org/W3105581675","https://openalex.org/W3109230444","https://openalex.org/W3112284847","https://openalex.org/W3112423444","https://openalex.org/W3128698945","https://openalex.org/W3130827044","https://openalex.org/W3158542068","https://openalex.org/W3166808847","https://openalex.org/W3187239789","https://openalex.org/W3194348815","https://openalex.org/W3201073812","https://openalex.org/W4221041249","https://openalex.org/W4281942705","https://openalex.org/W4282918903","https://openalex.org/W4296564713","https://openalex.org/W4320896615","https://openalex.org/W6912569153","https://openalex.org/W6912730213","https://openalex.org/W6968938982"],"related_works":["https://openalex.org/W2341492732","https://openalex.org/W3187193180","https://openalex.org/W106542691","https://openalex.org/W4287027380","https://openalex.org/W1699080303","https://openalex.org/W4297799326","https://openalex.org/W3116064965","https://openalex.org/W3193760048","https://openalex.org/W2207495067","https://openalex.org/W1906486629"],"abstract_inverted_index":{"MoSDeF-GOMC":[0,19,131],"is":[1,133],"a":[2,69,89,112,122],"python":[3],"interface":[4],"for":[5,49,99,107,125],"the":[6,12,21,79,96,117,126],"Monte":[7],"Carlo":[8],"software":[9,45,132],"GOMC":[10],"to":[11,56],"Molecular":[13],"Simulation":[14],"Design":[15],"Framework":[16],"(MoSDeF)":[17],"ecosystem.":[18],"automates":[20],"process":[22],"of":[23,91,95,105,121],"generating":[24],"initial":[25],"coordinates,":[26],"assigning":[27],"force":[28,37],"field":[29,38],"parameters,":[30],"and":[31,40,65,109,116],"writing":[32],"coordinate":[33],"(PDB),":[34],"connectivity":[35],"(PSF),":[36],"parameter,":[39],"simulation":[41,62,74],"control":[42],"files.":[43],"The":[44,130],"lowers":[46],"entry":[47],"barriers":[48],"novice":[50],"users":[51,55],"while":[52],"allowing":[53],"advanced":[54],"create":[57],"complex":[58],"workflows":[59],"that":[60],"encapsulate":[61],"setup,":[63],"execution,":[64],"data":[66],"analysis":[67],"in":[68,101],"single":[70],"script.":[71],"All":[72],"relevant":[73],"parameters":[75],"are":[76,86],"encoded":[77],"within":[78],"workflow,":[80],"ensuring":[81],"reproducible":[82],"simulations.":[83],"MoSDeF-GOMC's":[84],"capabilities":[85],"illustrated":[87],"through":[88],"number":[90],"examples,":[92],"including":[93],"prediction":[94],"adsorption":[97],"isotherm":[98],"CO<sub>2</sub>":[100],"IRMOF-1,":[102],"free":[103],"energies":[104],"hydration":[106],"neon":[108],"radon":[110],"over":[111],"broad":[113],"temperature":[114],"range,":[115],"vapor-liquid":[118],"coexistence":[119],"curve":[120],"four-component":[123],"surrogate":[124],"jet":[127],"fuel":[128],"S-8.":[129],"available":[134],"on":[135],"GitHub":[136],"at":[137],"https://github.com/GOMC-WSU/MoSDeF-GOMC.":[138]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}