{"id":"https://openalex.org/W4410240590","doi":"https://doi.org/10.1063/5.0264937","title":"apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods","display_name":"apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods","publication_year":2025,"publication_date":"2025-05-09","ids":{"openalex":"https://openalex.org/W4410240590","doi":"https://doi.org/10.1063/5.0264937","pmid":"https://pubmed.ncbi.nlm.nih.gov/40341929","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/12074570"},"language":"en","primary_location":{"id":"doi:10.1063/5.0264937","doi":"https://doi.org/10.1063/5.0264937","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0264937","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"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":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1063/5.0264937","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037192273","display_name":"Samarjeet Prasad","orcid":"https://orcid.org/0000-0001-8320-6482","observed_orcids":["https://orcid.org/0000-0001-8320-6482"]},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210106489","display_name":"National Heart, Lung, and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Samarjeet Prasad","raw_affiliation_strings":["Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,"],"raw_orcid":"https://orcid.org/0000-0001-8320-6482","affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021223249","display_name":"F\u00e9lix Aviat","orcid":"https://orcid.org/0009-0005-8134-8715","observed_orcids":["https://orcid.org/0009-0005-8134-8715"]},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210106489","display_name":"National Heart, Lung, and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]},{"id":"https://openalex.org/I4405262918","display_name":"Qubit Pharmaceuticals","ror":"https://ror.org/002b6dg37","country_code":"FR","type":"company","lineage":["https://openalex.org/I4405262918"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Felix Aviat","raw_affiliation_strings":["Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,","Qubit Pharmaceuticals 2 , Paris,"],"raw_orcid":"https://orcid.org/0009-0005-8134-8715","affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210106489"]},{"raw_affiliation_string":"Qubit Pharmaceuticals 2 , Paris,","institution_ids":["https://openalex.org/I4405262918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005604899","display_name":"James E. Gonzales","orcid":"https://orcid.org/0009-0009-7696-7561","observed_orcids":["https://orcid.org/0009-0009-7696-7561"]},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210106489","display_name":"National Heart, Lung, and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]},{"id":"https://openalex.org/I91045830","display_name":"Texas A&M University","ror":"https://ror.org/01f5ytq51","country_code":"US","type":"education","lineage":["https://openalex.org/I91045830"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James E. Gonzales","raw_affiliation_strings":["Department of Biomedical Engineering, Texas A&M University 3 , College Station, Texas 77843,","Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,"],"raw_orcid":"https://orcid.org/0009-0009-7696-7561","affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Texas A&M University 3 , College Station, Texas 77843,","institution_ids":["https://openalex.org/I91045830"]},{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5079782789","display_name":"Bernard R. Brooks","orcid":"https://orcid.org/0000-0002-3586-2730","observed_orcids":["https://orcid.org/0000-0002-3586-2730"]},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210106489","display_name":"National Heart, Lung, and Blood Institute","ror":"https://ror.org/012pb6c26","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bernard R. Brooks","raw_affiliation_strings":["Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,"],"raw_orcid":"https://orcid.org/0000-0002-3586-2730","affiliations":[{"raw_affiliation_string":"Laboratory of Computational Biology, National Heart, Lung, Blood Institute, National Institutes of Health 1 , Bethesda, Maryland 30105,","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210106489"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5037192273"],"corresponding_institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210106489"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":{"value":3500,"currency":"USD","value_usd":3500},"fwci":2.3634,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.87112804,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":97},"biblio":{"volume":"162","issue":"18","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.8407999873161316,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.8407999873161316,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.06620000302791595,"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"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.038100000470876694,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/gpu-accelerated-molecular-dynamics","display_name":"GPU-accelerated molecular dynamics","score":0.9520000219345093},{"id":"https://openalex.org/keywords/charmm","display_name":"CHARMM","score":0.5389999747276306},{"id":"https://openalex.org/keywords/hamiltonian-replica-exchange","display_name":"Hamiltonian replica exchange","score":0.7609999775886536},{"id":"https://openalex.org/keywords/free-energy-methods","display_name":"free energy methods","score":0.8820000290870667},{"id":"https://openalex.org/keywords/constant-ph-molecular-dynamics","display_name":"constant pH molecular dynamics","score":0.7599999904632568},{"id":"https://openalex.org/keywords/lipid-bilayers","display_name":"lipid bilayers","score":0.9150000214576721},{"id":"https://openalex.org/keywords/cuda","display_name":"CUDA","score":0.8500000238418579}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7169783711433411},{"id":"https://openalex.org/C2775937380","wikidata":"https://www.wikidata.org/wiki/Q1232589","display_name":"Replica","level":2,"score":0.6664727926254272},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6565223336219788},{"id":"https://openalex.org/C2778119891","wikidata":"https://www.wikidata.org/wiki/Q477690","display_name":"CUDA","level":2,"score":0.6244299411773682},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5597819685935974},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.4771546721458435},{"id":"https://openalex.org/C2779851693","wikidata":"https://www.wikidata.org/wiki/Q183484","display_name":"Graphics processing unit","level":2,"score":0.46851444244384766},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.4207783341407776},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.3804815411567688},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18643155694007874},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.14922964572906494},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.11953222751617432},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.083462655544281},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1063/5.0264937","doi":"https://doi.org/10.1063/5.0264937","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0264937","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"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":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12074570","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12074570/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12074570/pdf/","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"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":"J Chem Phys","raw_type":"Text"},{"id":"pmid:40341929","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40341929","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,"listed_in":[],"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":"The Journal of chemical physics","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1063/5.0264937","doi":"https://doi.org/10.1063/5.0264937","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0264937","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"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":"The Journal of Chemical Physics","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G8977326262","display_name":"Structure and functional dynamics of virus-host protein interactions","funder_award_id":"R01GM127723","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G9000884213","display_name":"Molecular Dynamics Simulations Of Biological Macromolecules","funder_award_id":"ZIAHL001050","funder_id":"https://openalex.org/F4320337338","funder_display_name":"National Heart, Lung, and Blood Institute"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337338","display_name":"National Heart, Lung, and Blood Institute","ror":"https://ror.org/012pb6c26"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4410240590.pdf","grobid_xml":"https://content.openalex.org/works/W4410240590.grobid-xml"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W1976203248","https://openalex.org/W1979605727","https://openalex.org/W1980609122","https://openalex.org/W1991794210","https://openalex.org/W2004822259","https://openalex.org/W2017196167","https://openalex.org/W2021520922","https://openalex.org/W2024762727","https://openalex.org/W2027109368","https://openalex.org/W2027578254","https://openalex.org/W2028263411","https://openalex.org/W2032592607","https://openalex.org/W2035687084","https://openalex.org/W2038758364","https://openalex.org/W2051612998","https://openalex.org/W2063588202","https://openalex.org/W2077790273","https://openalex.org/W2077954341","https://openalex.org/W2082599476","https://openalex.org/W2103945336","https://openalex.org/W2106140689","https://openalex.org/W2114239896","https://openalex.org/W2132262459","https://openalex.org/W2138305674","https://openalex.org/W2146462263","https://openalex.org/W2151746580","https://openalex.org/W2158627556","https://openalex.org/W2162166182","https://openalex.org/W2313116527","https://openalex.org/W2427684261","https://openalex.org/W2525552184","https://openalex.org/W2625712932","https://openalex.org/W2737764894","https://openalex.org/W2784756177","https://openalex.org/W2891791233","https://openalex.org/W2945999173","https://openalex.org/W2949223833","https://openalex.org/W2963896295","https://openalex.org/W3022867981","https://openalex.org/W3035762603","https://openalex.org/W3047663514","https://openalex.org/W3094076646","https://openalex.org/W3155563849","https://openalex.org/W3163489421","https://openalex.org/W3205467266","https://openalex.org/W3209219382","https://openalex.org/W4225127244","https://openalex.org/W4388870365","https://openalex.org/W4388921977","https://openalex.org/W4399658165","https://openalex.org/W4402681508"],"related_works":["https://openalex.org/W1973858832","https://openalex.org/W1571314308","https://openalex.org/W2159497832","https://openalex.org/W2252885454","https://openalex.org/W4361732756","https://openalex.org/W1970803054","https://openalex.org/W3044155584","https://openalex.org/W2078391824","https://openalex.org/W3035762603","https://openalex.org/W1595115343"],"abstract_inverted_index":{"We":[0],"present":[1],"apoCHARMM,":[2],"a":[3,38,62,115,224],"high-performance":[4],"molecular":[5,23,98,231],"dynamics":[6,99,232],"(MD)":[7],"engine":[8],"optimized":[9],"for":[10,33,42,48,130,140,145,229],"graphics":[11],"processing":[12],"unit":[13],"(GPU)":[14],"architectures,":[15],"designed":[16],"to":[17,165,216],"accelerate":[18],"the":[19,146,152,179,230],"simulation":[20,147],"of":[21,28,37,93,148,169],"complex":[22],"systems.":[24],"The":[25,91],"distinctive":[26],"features":[27],"apoCHARMM":[29,159,208],"include":[30],"single-GPU":[31,67],"support":[32,47,129],"multiple":[34],"Hamiltonians,":[35],"computation":[36,168],"full":[39,46,124],"virial":[40,126],"tensor":[41,127],"each":[43],"Hamiltonian,":[44],"and":[45,55,77,136,162,174,226],"orthorhombic":[49,141],"periodic":[50],"systems":[51,143],"in":[52,100],"both":[53],"P1":[54],"P21":[56,142],"space":[57],"groups.":[58],"Multiple":[59],"Hamiltonians":[60],"on":[61,114,178],"single":[63,116],"GPU":[64,117],"permit":[65],"rapid":[66],"multi-dimensional":[68],"replica":[69,109],"exchange":[70,110],"methods,":[71,76],"multi-state":[72],"enveloping":[73,104],"distribution":[74,105],"sampling":[75],"several":[78],"efficient":[79,167],"free":[80],"energy":[81],"methods":[82],"where":[83,107,151],"efficiency":[84],"is":[85],"gained":[86],"by":[87],"eliminating":[88],"post-processing":[89],"requirements.":[90],"combination":[92],"these":[94],"capabilities":[95],"enables":[96],"constant-pH":[97],"explicit":[101],"solvent":[102],"with":[103,118,194],"sampling,":[106],"Hamiltonian":[108],"can":[111],"be":[112],"performed":[113],"minimal":[119],"host-GPU":[120,186],"memory":[121,187],"transfers.":[122],"A":[123],"atomic":[125],"allows":[128,144],"many":[131],"different":[132],"pressure,":[133],"surface":[134],"tension,":[135],"temperature":[137],"ensembles.":[138],"Support":[139],"lipid":[149],"bilayers,":[150],"two":[153],"leaflets":[154],"have":[155],"equalized":[156],"chemical":[157],"potentials.":[158],"uses":[160],"CUDA":[161],"modern":[163],"C++":[164],"enable":[166],"energy,":[170],"force,":[171],"restraint,":[172],"constraint,":[173],"integration":[175],"calculations":[176],"directly":[177],"GPU.":[180],"This":[181],"GPU-exclusive":[182],"design":[183],"focus":[184],"minimizes":[185],"transfers,":[188],"ensuring":[189],"optimal":[190],"performance":[191,213],"during":[192,199],"simulations,":[193],"such":[195],"transfers":[196],"occurring":[197],"only":[198],"logging":[200],"or":[201,211],"trajectory":[202],"saving.":[203],"Benchmark":[204],"tests":[205],"demonstrate":[206],"that":[207],"achieves":[209],"competitive":[210],"superior":[212],"when":[214],"compared":[215],"other":[217],"GPU-based":[218],"MD":[219],"engines,":[220],"positioning":[221],"it":[222],"as":[223],"versatile":[225],"useful":[227],"tool":[228],"community.":[233]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2025-05-10T00:00:00"}