{"id":"https://openalex.org/W4407069758","doi":"https://doi.org/10.1021/acs.jcim.4c02108","title":"MELD in Action: Harnessing Data to Accelerate Molecular Dynamics","display_name":"MELD in Action: Harnessing Data to Accelerate Molecular Dynamics","publication_year":2025,"publication_date":"2025-02-02","ids":{"openalex":"https://openalex.org/W4407069758","doi":"https://doi.org/10.1021/acs.jcim.4c02108","pmid":"https://pubmed.ncbi.nlm.nih.gov/39893583"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02108","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02108","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":"review","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12290800/","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004875412","display_name":"Jokent T. Gaza","orcid":"https://orcid.org/0000-0002-7836-4539"},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jokent Gaza","raw_affiliation_strings":["Department of Chemistry","Quantum Theory Project","University of Florida","Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States","Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States"],"raw_orcid":"https://orcid.org/0000-0002-7836-4539","affiliations":[{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Quantum Theory Project","institution_ids":[]},{"raw_affiliation_string":"University of Florida","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012485445","display_name":"Emiliano Brini","orcid":"https://orcid.org/0000-0002-1314-8405"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Emiliano Brini","raw_affiliation_strings":["School of Chemistry and Materials Science, 85 Lomb Memorial Drive, Rochester, New York 14623, United States"],"raw_orcid":"https://orcid.org/0000-0002-1314-8405","affiliations":[{"raw_affiliation_string":"School of Chemistry and Materials Science, 85 Lomb Memorial Drive, Rochester, New York 14623, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027760942","display_name":"Justin L. MacCallum","orcid":"https://orcid.org/0000-0001-7917-7068"},"institutions":[{"id":"https://openalex.org/I168635309","display_name":"University of Calgary","ror":"https://ror.org/03yjb2x39","country_code":"CA","type":"education","lineage":["https://openalex.org/I168635309"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Justin L. MacCallum","raw_affiliation_strings":["Department of Chemistry","University of Calgary","Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada"],"raw_orcid":"https://orcid.org/0000-0001-7917-7068","affiliations":[{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"University of Calgary","institution_ids":["https://openalex.org/I168635309"]},{"raw_affiliation_string":"Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada","institution_ids":["https://openalex.org/I168635309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013305919","display_name":"Ken A. Dill","orcid":"https://orcid.org/0000-0002-2390-2002"},"institutions":[{"id":"https://openalex.org/I59553526","display_name":"Stony Brook University","ror":"https://ror.org/05qghxh33","country_code":"US","type":"education","lineage":["https://openalex.org/I59553526"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ken A. Dill","raw_affiliation_strings":["Department of Chemistry","Department of Physics and Astronomy","Laufer Center for Physical and Quantitative Biology","Stony Brook University","Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, United States","Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States","Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States"],"raw_orcid":"https://orcid.org/0000-0002-2390-2002","affiliations":[{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Department of Physics and Astronomy","institution_ids":[]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology","institution_ids":[]},{"raw_affiliation_string":"Stony Brook University","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, United States","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States","institution_ids":["https://openalex.org/I59553526"]},{"raw_affiliation_string":"Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States","institution_ids":["https://openalex.org/I59553526"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063704705","display_name":"Alberto P\u00e9rez","orcid":"https://orcid.org/0000-0002-5054-5338"},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Alberto Perez","raw_affiliation_strings":["Department of Chemistry","Quantum Theory Project","University of Florida","Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States","Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States"],"raw_orcid":"https://orcid.org/0000-0002-5054-5338","affiliations":[{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"Quantum Theory Project","institution_ids":[]},{"raw_affiliation_string":"University of Florida","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]},{"raw_affiliation_string":"Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States","institution_ids":["https://openalex.org/I33213144"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5012485445","https://openalex.org/A5013305919","https://openalex.org/A5027760942","https://openalex.org/A5063704705"],"corresponding_institution_ids":["https://openalex.org/I168635309","https://openalex.org/I33213144","https://openalex.org/I59553526"],"apc_list":null,"apc_paid":null,"fwci":3.3793,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.91283517,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"65","issue":"4","first_page":"1685","last_page":"1693"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9966999888420105,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9907000064849854,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/action","display_name":"Action (physics)","score":0.6315792202949524},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.5385528802871704},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45544150471687317},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3672751784324646},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3449615240097046},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.33468905091285706},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.15964722633361816},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13717752695083618},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10219177603721619}],"concepts":[{"id":"https://openalex.org/C2780791683","wikidata":"https://www.wikidata.org/wiki/Q846785","display_name":"Action (physics)","level":2,"score":0.6315792202949524},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.5385528802871704},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45544150471687317},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3672751784324646},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3449615240097046},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.33468905091285706},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.15964722633361816},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13717752695083618},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10219177603721619},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C19417346","wikidata":"https://www.wikidata.org/wiki/Q7922","display_name":"Pedagogy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004247","descriptor_name":"DNA","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","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},{"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},{"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},{"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.4c02108","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02108","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:39893583","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39893583","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},{"id":"pmh:oai:pubmedcentral.nih.gov:12290800","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12290800/","pdf_url":null,"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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:12290800","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12290800/","pdf_url":null,"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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/13","display_name":"Climate action","score":0.47999998927116394}],"awards":[{"id":"https://openalex.org/G3461819925","display_name":null,"funder_award_id":"R16GM150512","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G3883422752","display_name":null,"funder_award_id":"R15GM149587","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G6887602689","display_name":null,"funder_award_id":"2235785","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W1508256447","https://openalex.org/W1970290111","https://openalex.org/W1984481443","https://openalex.org/W1993951624","https://openalex.org/W2042572511","https://openalex.org/W2073758233","https://openalex.org/W2085142174","https://openalex.org/W2089638270","https://openalex.org/W2130479394","https://openalex.org/W2136849653","https://openalex.org/W2153187042","https://openalex.org/W2167785149","https://openalex.org/W2204959575","https://openalex.org/W2241089358","https://openalex.org/W2254502175","https://openalex.org/W2265101181","https://openalex.org/W2277366394","https://openalex.org/W2329540625","https://openalex.org/W2395521783","https://openalex.org/W2404280981","https://openalex.org/W2417065262","https://openalex.org/W2469449201","https://openalex.org/W2552029149","https://openalex.org/W2564621143","https://openalex.org/W2566072464","https://openalex.org/W2570104014","https://openalex.org/W2572080171","https://openalex.org/W2802061004","https://openalex.org/W2898807809","https://openalex.org/W2900621471","https://openalex.org/W2927082272","https://openalex.org/W2952475062","https://openalex.org/W2965049569","https://openalex.org/W2996903703","https://openalex.org/W2998529711","https://openalex.org/W3002363522","https://openalex.org/W3009821243","https://openalex.org/W3086468583","https://openalex.org/W3102679581","https://openalex.org/W3120012117","https://openalex.org/W3173626897","https://openalex.org/W3177828909","https://openalex.org/W3186179742","https://openalex.org/W3188056191","https://openalex.org/W3194938400","https://openalex.org/W3200545562","https://openalex.org/W3215998770","https://openalex.org/W4200152581","https://openalex.org/W4210830260","https://openalex.org/W4289948291","https://openalex.org/W4296032638","https://openalex.org/W4312065672","https://openalex.org/W4318898843","https://openalex.org/W4361292990","https://openalex.org/W4362691831","https://openalex.org/W4364355607","https://openalex.org/W4366609148","https://openalex.org/W4366817088","https://openalex.org/W4375856225","https://openalex.org/W4383957026","https://openalex.org/W4386860826","https://openalex.org/W4389243075","https://openalex.org/W4394568049","https://openalex.org/W4396704945","https://openalex.org/W4400007706","https://openalex.org/W4403058913","https://openalex.org/W4404929008"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"We":[0],"review":[1],"MELD,":[2],"an":[3],"accelerator":[4],"of":[5,9,23,25,33,47,50],"Molecular":[6],"Dynamics":[7],"simulations":[8],"biomolecules.":[10],"MELD":[11,42,65,87],"(Modeling":[12],"Employing":[13],"Limited":[14],"Data)":[15],"integrates":[16],"molecular":[17],"dynamics":[18],"(MD)":[19],"with":[20,61,90],"a":[21,83,96],"variety":[22],"types":[24],"structural":[26,100],"information":[27],"through":[28],"Bayesian":[29],"inference,":[30],"generating":[31],"ensembles":[32],"protein":[34,70],"and":[35,105],"DNA":[36],"structures":[37,71],"having":[38],"proper":[39],"Boltzmann":[40],"populations.":[41],"minimizes":[43],"the":[44,62],"computational":[45,103],"sampling":[46,93],"irrelevant":[48],"regions":[49],"phase":[51],"space":[52],"by":[53],"applying":[54],"energetic":[55],"penalties":[56],"to":[57],"areas":[58],"that":[59],"conflict":[60],"available":[63],"data.":[64],"is":[66,88],"effective":[67],"in":[68,102],"refining":[69],"using":[72],"NMR":[73],"or":[74,77],"cryo-EM":[75],"data":[76],"predicting":[78],"protein-ligand":[79],"binding":[80],"poses.":[81],"As":[82],"plugin":[84],"for":[85,99],"OpenMM,":[86],"interoperable":[89],"other":[91],"enhanced":[92],"methods,":[94],"offering":[95],"versatile":[97],"tool":[98],"determination":[101],"chemistry":[104],"biophysics.":[106]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2}],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2025-10-10T00:00:00"}
