{"id":"https://openalex.org/W4411531425","doi":"https://doi.org/10.1021/acs.jcim.5c00415","title":"OpenMM\u2013MiMiC Interface for Efficient and Flexible Multiscale Simulations","display_name":"OpenMM\u2013MiMiC Interface for Efficient and Flexible Multiscale Simulations","publication_year":2025,"publication_date":"2025-06-23","ids":{"openalex":"https://openalex.org/W4411531425","doi":"https://doi.org/10.1021/acs.jcim.5c00415","pmid":"https://pubmed.ncbi.nlm.nih.gov/40545626"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00415","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00415","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":true,"oa_status":"green","oa_url":"https://infoscience.epfl.ch/handle/20.500.14299/251587","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5056015104","display_name":"Andrea Levy","orcid":"https://orcid.org/0000-0003-1255-859X"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Andrea Levy","raw_affiliation_strings":["Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne","Laboratory of Computational Chemistry and Biochemistry"],"raw_orcid":"https://orcid.org/0000-0003-1255-859X","affiliations":[{"raw_affiliation_string":"Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"Laboratory of Computational Chemistry and Biochemistry","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008159641","display_name":"Andrej Antal\u00edk","orcid":"https://orcid.org/0000-0002-8422-8410"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Andrej Antal\u00edk","raw_affiliation_strings":["Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne","Laboratory of Computational Chemistry and Biochemistry"],"raw_orcid":"https://orcid.org/0000-0002-8422-8410","affiliations":[{"raw_affiliation_string":"Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"Laboratory of Computational Chemistry and Biochemistry","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005096983","display_name":"J\u00f3gvan Magnus Haugaard Olsen","orcid":"https://orcid.org/0000-0001-7487-944X"},"institutions":[{"id":"https://openalex.org/I4210117424","display_name":"Debre Tabor University","ror":"https://ror.org/02bzfxf13","country_code":"ET","type":"education","lineage":["https://openalex.org/I4210117424"]},{"id":"https://openalex.org/I96673099","display_name":"Technical University of Denmark","ror":"https://ror.org/04qtj9h94","country_code":"DK","type":"education","lineage":["https://openalex.org/I96673099"]}],"countries":["DK","ET"],"is_corresponding":false,"raw_author_name":"J\u00f3gvan Magnus Haugaard Olsen","raw_affiliation_strings":["DTU Chemistry","Technical University of Denmark"],"raw_orcid":"https://orcid.org/0000-0001-7487-944X","affiliations":[{"raw_affiliation_string":"DTU Chemistry","institution_ids":["https://openalex.org/I4210117424"]},{"raw_affiliation_string":"Technical University of Denmark","institution_ids":["https://openalex.org/I96673099"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087482363","display_name":"Ursula R\u00f6thlisberger","orcid":"https://orcid.org/0000-0002-1704-8591"},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Ursula Rothlisberger","raw_affiliation_strings":["Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne","Laboratory of Computational Chemistry and Biochemistry"],"raw_orcid":"https://orcid.org/0000-0002-1704-8591","affiliations":[{"raw_affiliation_string":"Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]},{"raw_affiliation_string":"Laboratory of Computational Chemistry and Biochemistry","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5087482363"],"corresponding_institution_ids":["https://openalex.org/I5124864"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.1916,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.7699706,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":"65","issue":"13","first_page":"6874","last_page":"6883"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10049","display_name":"Magnetic properties of thin films","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.8061825037002563},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.7465378046035767},{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.7199721336364746},{"id":"https://openalex.org/keywords/extensibility","display_name":"Extensibility","score":0.6113579273223877},{"id":"https://openalex.org/keywords/ideal","display_name":"Ideal (ethics)","score":0.45858049392700195},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4339671730995178},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.21630513668060303},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.195742666721344},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.13822335004806519}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8061825037002563},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.7465378046035767},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.7199721336364746},{"id":"https://openalex.org/C32833848","wikidata":"https://www.wikidata.org/wiki/Q4115054","display_name":"Extensibility","level":2,"score":0.6113579273223877},{"id":"https://openalex.org/C2776639384","wikidata":"https://www.wikidata.org/wiki/Q840396","display_name":"Ideal (ethics)","level":2,"score":0.45858049392700195},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4339671730995178},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.21630513668060303},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.195742666721344},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.13822335004806519},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"score":0.0},{"id":"https://openalex.org/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c00415","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00415","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:40545626","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40545626","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":"Journal Article"},{"id":"pmh:oai:infoscience.epfl.ch:20.500.14299/251587","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/251587","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5124864","host_organization_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","host_organization_lineage":["https://openalex.org/I5124864"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"research article"}],"best_oa_location":{"id":"pmh:oai:infoscience.epfl.ch:20.500.14299/251587","is_oa":true,"landing_page_url":"https://infoscience.epfl.ch/handle/20.500.14299/251587","pdf_url":null,"source":{"id":"https://openalex.org/S4306400487","display_name":"Infoscience (Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5124864","host_organization_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","host_organization_lineage":["https://openalex.org/I5124864"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"research article"},"sustainable_development_goals":[{"score":0.4399999976158142,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"awards":[{"id":"https://openalex.org/G5830027915","display_name":"Advancing First-Principles Based Molecular Dynamics To the Next Level","funder_award_id":"219440","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G5838103936","display_name":"Next-Generation Multiscale Molecular Dynamics: Promoting Computational Chemistry with Artificial Intelligence","funder_award_id":"185092","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G7083506496","display_name":null,"funder_award_id":"VIL29478","funder_id":"https://openalex.org/F4320310490","funder_display_name":"Villum Fonden"}],"funders":[{"id":"https://openalex.org/F4320310490","display_name":"Villum Fonden","ror":"https://ror.org/007ww2d15"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1624860839","https://openalex.org/W1952317074","https://openalex.org/W1976203248","https://openalex.org/W1976499671","https://openalex.org/W1980179156","https://openalex.org/W1980232287","https://openalex.org/W1989474096","https://openalex.org/W2004303971","https://openalex.org/W2023271753","https://openalex.org/W2027815611","https://openalex.org/W2029667189","https://openalex.org/W2031597111","https://openalex.org/W2032853185","https://openalex.org/W2043668344","https://openalex.org/W2057653269","https://openalex.org/W2058052041","https://openalex.org/W2060872117","https://openalex.org/W2075093176","https://openalex.org/W2081724315","https://openalex.org/W2086957099","https://openalex.org/W2110872379","https://openalex.org/W2154181301","https://openalex.org/W2164270482","https://openalex.org/W2316053395","https://openalex.org/W2329540625","https://openalex.org/W2404280981","https://openalex.org/W2613386458","https://openalex.org/W2783796893","https://openalex.org/W2789277401","https://openalex.org/W2936390190","https://openalex.org/W2949223833","https://openalex.org/W2951166193","https://openalex.org/W2972712857","https://openalex.org/W3035762603","https://openalex.org/W3036849062","https://openalex.org/W3092054218","https://openalex.org/W3097578881","https://openalex.org/W3210029782","https://openalex.org/W4283464776","https://openalex.org/W4309066271","https://openalex.org/W4388870365","https://openalex.org/W4393335315","https://openalex.org/W4399321824","https://openalex.org/W4400422268","https://openalex.org/W4400657309","https://openalex.org/W4410130771","https://openalex.org/W6893971543","https://openalex.org/W6894077724","https://openalex.org/W6912994467","https://openalex.org/W6931645087","https://openalex.org/W6969110150"],"related_works":["https://openalex.org/W1948607442","https://openalex.org/W3004004161","https://openalex.org/W2044615423","https://openalex.org/W4247766898","https://openalex.org/W4244765761","https://openalex.org/W2361584951","https://openalex.org/W2365327041","https://openalex.org/W4225348249","https://openalex.org/W31122515","https://openalex.org/W2466086502"],"abstract_inverted_index":{"MiMiC":[0,98],"is":[1,62],"a":[2,25,56,63],"flexible":[3,65],"and":[4,38,55,66],"efficient":[5],"framework":[6],"for":[7,43,71,99],"multiscale":[8,76,107],"simulations":[9],"in":[10],"which":[11],"different":[12],"subsystems":[13],"are":[14],"treated":[15],"by":[16],"individual":[17],"client":[18,36,94],"programs.":[19],"In":[20],"this":[21],"work,":[22],"we":[23,39],"present":[24],"new":[26,92,106,112],"interface":[27,87],"with":[28,97,102],"OpenMM":[29,61],"to":[30,79],"be":[31],"used":[32],"as":[33],"an":[34],"MM":[35],"program":[37,95],"demonstrate":[40],"its":[41,49],"efficiency":[42],"QM/MM":[44,100],"MD":[45],"simulations.":[46],"Apart":[47],"from":[48],"high":[50],"performance,":[51],"especially":[52],"on":[53],"GPUs,":[54],"wide":[57],"selection":[58],"of":[59,74,83],"features,":[60],"highly":[64],"easily":[67],"extensible":[68],"program,":[69],"ideal":[70],"the":[72,80,85],"development":[73],"novel":[75],"methods.":[77],"Thanks":[78],"open-ended":[81],"design":[82],"MiMiC,":[84],"OpenMM-MiMiC":[86],"will":[88],"automatically":[89],"support":[90],"any":[91],"QM":[93],"interfaced":[96],"and,":[101],"minimal":[103],"changes":[104],"needed,":[105],"methods":[108],"implemented,":[109],"opening":[110],"up":[111],"research":[113],"directions":[114],"beyond":[115],"electrostatic":[116],"embedding":[117],"QM/MM.":[118]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}