{"id":"https://openalex.org/W4416454690","doi":"https://doi.org/10.1021/acs.jcim.5c02475","title":"Decoding Allostery: How Interactions Lock S100B Conformations and What K55A Mutation Teaches Us","display_name":"Decoding Allostery: How Interactions Lock S100B Conformations and What K55A Mutation Teaches Us","publication_year":2025,"publication_date":"2025-11-21","ids":{"openalex":"https://openalex.org/W4416454690","doi":"https://doi.org/10.1021/acs.jcim.5c02475","pmid":"https://pubmed.ncbi.nlm.nih.gov/41267530"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02475","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02475","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/A5017813825","display_name":"Riya Samanta","orcid":"https://orcid.org/0000-0002-0330-9041"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]},{"id":"https://openalex.org/I66946132","display_name":"University of Maryland, College Park","ror":"https://ror.org/047s2c258","country_code":"US","type":"education","lineage":["https://openalex.org/I66946132"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Riya Samanta","raw_affiliation_strings":["Biophysics Graduate Program","University of Maryland","University of Michigan","Biophysics Graduate Program, University of Maryland, College Park, Maryland 20742, United States"],"raw_orcid":"https://orcid.org/0000-0002-0330-9041","affiliations":[{"raw_affiliation_string":"Biophysics Graduate Program","institution_ids":[]},{"raw_affiliation_string":"University of Maryland","institution_ids":["https://openalex.org/I66946132"]},{"raw_affiliation_string":"University of Michigan","institution_ids":["https://openalex.org/I27837315"]},{"raw_affiliation_string":"Biophysics Graduate Program, University of Maryland, College Park, Maryland 20742, United States","institution_ids":["https://openalex.org/I66946132"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020947176","display_name":"Xinhao Zhuang","orcid":"https://orcid.org/0000-0002-1873-5131"},"institutions":[{"id":"https://openalex.org/I66946132","display_name":"University of Maryland, College Park","ror":"https://ror.org/047s2c258","country_code":"US","type":"education","lineage":["https://openalex.org/I66946132"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xinhao Zhuang","raw_affiliation_strings":["Department of Chemistry and Biochemistry","University of Maryland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry","institution_ids":[]},{"raw_affiliation_string":"University of Maryland","institution_ids":["https://openalex.org/I66946132"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120463771","display_name":"Manuel Gondolesi","orcid":null},"institutions":[{"id":"https://openalex.org/I4210145583","display_name":"Bioengineering Center","ror":"https://ror.org/04f0ydx59","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210145583"]},{"id":"https://openalex.org/I66946132","display_name":"University of Maryland, College Park","ror":"https://ror.org/047s2c258","country_code":"US","type":"education","lineage":["https://openalex.org/I66946132"]}],"countries":["RU","US"],"is_corresponding":false,"raw_author_name":"Manuel Gondolesi","raw_affiliation_strings":["Fischell Department of Bioengineering","University of Maryland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fischell Department of Bioengineering","institution_ids":["https://openalex.org/I4210145583"]},{"raw_affiliation_string":"University of Maryland","institution_ids":["https://openalex.org/I66946132"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035678278","display_name":"Kristen M. Varney","orcid":"https://orcid.org/0000-0003-3283-4950"},"institutions":[{"id":"https://openalex.org/I126744593","display_name":"University of Maryland, Baltimore","ror":"https://ror.org/04rq5mt64","country_code":"US","type":"education","lineage":["https://openalex.org/I126744593"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kristen M. Varney","raw_affiliation_strings":["Biochemistry and Molecular Biology","University of Maryland School of Medicine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biochemistry and Molecular Biology","institution_ids":[]},{"raw_affiliation_string":"University of Maryland School of Medicine","institution_ids":["https://openalex.org/I126744593"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033818354","display_name":"David J. Weber","orcid":"https://orcid.org/0000-0002-8824-1110"},"institutions":[{"id":"https://openalex.org/I126744593","display_name":"University of Maryland, Baltimore","ror":"https://ror.org/04rq5mt64","country_code":"US","type":"education","lineage":["https://openalex.org/I126744593"]},{"id":"https://openalex.org/I66946132","display_name":"University of Maryland, College Park","ror":"https://ror.org/047s2c258","country_code":"US","type":"education","lineage":["https://openalex.org/I66946132"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David J. Weber","raw_affiliation_strings":["Biochemistry and Molecular Biology","Department of Chemistry and Biochemistry","University of Maryland","University of Maryland School of Medicine","Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States"],"raw_orcid":"https://orcid.org/0000-0002-8824-1110","affiliations":[{"raw_affiliation_string":"Biochemistry and Molecular Biology","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry","institution_ids":[]},{"raw_affiliation_string":"University of Maryland","institution_ids":["https://openalex.org/I66946132"]},{"raw_affiliation_string":"University of Maryland School of Medicine","institution_ids":["https://openalex.org/I126744593"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States","institution_ids":["https://openalex.org/I66946132"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057459575","display_name":"Silvina Matysiak","orcid":"https://orcid.org/0000-0003-3824-9787"},"institutions":[{"id":"https://openalex.org/I4210145583","display_name":"Bioengineering Center","ror":"https://ror.org/04f0ydx59","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210145583"]},{"id":"https://openalex.org/I66946132","display_name":"University of Maryland, College Park","ror":"https://ror.org/047s2c258","country_code":"US","type":"education","lineage":["https://openalex.org/I66946132"]}],"countries":["RU","US"],"is_corresponding":true,"raw_author_name":"Silvina Matysiak","raw_affiliation_strings":["Fischell Department of Bioengineering","University of Maryland"],"raw_orcid":"https://orcid.org/0000-0003-3824-9787","affiliations":[{"raw_affiliation_string":"Fischell Department of Bioengineering","institution_ids":["https://openalex.org/I4210145583"]},{"raw_affiliation_string":"University of Maryland","institution_ids":["https://openalex.org/I66946132"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5057459575"],"corresponding_institution_ids":["https://openalex.org/I4210145583","https://openalex.org/I66946132"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.29916995,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"23","first_page":"12905","last_page":"12917"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12030","display_name":"S100 Proteins and Annexins","score":0.9487000107765198,"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/T12030","display_name":"S100 Proteins and Annexins","score":0.9487000107765198,"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/T11162","display_name":"Enzyme Structure and Function","score":0.01140000019222498,"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/T10493","display_name":"Ion channel regulation and function","score":0.003700000001117587,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/mutagenesis","display_name":"Mutagenesis","score":0.6340000033378601},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6144999861717224},{"id":"https://openalex.org/keywords/mutation","display_name":"Mutation","score":0.5027999877929688},{"id":"https://openalex.org/keywords/lock","display_name":"Lock (firearm)","score":0.446399986743927},{"id":"https://openalex.org/keywords/mutant","display_name":"Mutant","score":0.4462999999523163},{"id":"https://openalex.org/keywords/decoding-methods","display_name":"Decoding methods","score":0.397599995136261},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.3869999945163727},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.37040001153945923},{"id":"https://openalex.org/keywords/protein\u2013protein-interaction","display_name":"Protein\u2013protein interaction","score":0.3675000071525574}],"concepts":[{"id":"https://openalex.org/C16318435","wikidata":"https://www.wikidata.org/wiki/Q149299","display_name":"Mutagenesis","level":4,"score":0.6340000033378601},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6144999861717224},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5058000087738037},{"id":"https://openalex.org/C501734568","wikidata":"https://www.wikidata.org/wiki/Q42918","display_name":"Mutation","level":3,"score":0.5027999877929688},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.49160000681877136},{"id":"https://openalex.org/C174839445","wikidata":"https://www.wikidata.org/wiki/Q1134386","display_name":"Lock (firearm)","level":2,"score":0.446399986743927},{"id":"https://openalex.org/C143065580","wikidata":"https://www.wikidata.org/wiki/Q3285695","display_name":"Mutant","level":3,"score":0.4462999999523163},{"id":"https://openalex.org/C57273362","wikidata":"https://www.wikidata.org/wiki/Q576722","display_name":"Decoding methods","level":2,"score":0.397599995136261},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.3869999945163727},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.37040001153945923},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.3675000071525574},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3619999885559082},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.353300005197525},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.3336000144481659},{"id":"https://openalex.org/C2780791683","wikidata":"https://www.wikidata.org/wiki/Q846785","display_name":"Action (physics)","level":2,"score":0.3287000060081482},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.32670000195503235},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.32350000739097595},{"id":"https://openalex.org/C90260826","wikidata":"https://www.wikidata.org/wiki/Q899157","display_name":"Hydrophobic effect","level":2,"score":0.3221000134944916},{"id":"https://openalex.org/C2777936996","wikidata":"https://www.wikidata.org/wiki/Q17148461","display_name":"Conformational ensembles","level":3,"score":0.3140000104904175},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.30570000410079956},{"id":"https://openalex.org/C125411270","wikidata":"https://www.wikidata.org/wiki/Q18653","display_name":"Encoding (memory)","level":2,"score":0.2973000109195709},{"id":"https://openalex.org/C2983568541","wikidata":"https://www.wikidata.org/wiki/Q389772","display_name":"Information transmission","level":2,"score":0.2881999909877777},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2847999930381775},{"id":"https://openalex.org/C70636015","wikidata":"https://www.wikidata.org/wiki/Q4300350","display_name":"Molecular biophysics","level":2,"score":0.28450000286102295},{"id":"https://openalex.org/C32123652","wikidata":"https://www.wikidata.org/wiki/Q2451605","display_name":"Molecular switch","level":3,"score":0.2614000141620636},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.26100000739097595},{"id":"https://openalex.org/C761482","wikidata":"https://www.wikidata.org/wiki/Q118093","display_name":"Transmission (telecommunications)","level":2,"score":0.2565000057220459},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.25459998846054077},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.25369998812675476},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2524999976158142},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.25040000677108765}],"mesh":[{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000494","descriptor_name":"Allosteric Regulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002118","descriptor_name":"Calcium","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002118","descriptor_name":"Calcium","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064568","descriptor_name":"S100 Calcium Binding Protein beta Subunit","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D064568","descriptor_name":"S100 Calcium Binding Protein beta Subunit","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D064568","descriptor_name":"S100 Calcium Binding Protein beta Subunit","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064568","descriptor_name":"S100 Calcium Binding Protein beta Subunit","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D064568","descriptor_name":"S100 Calcium Binding Protein beta Subunit","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D064568","descriptor_name":"S100 Calcium Binding Protein beta Subunit","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c02475","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02475","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:41267530","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41267530","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/G6176282900","display_name":null,"funder_award_id":"R01GM129327","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W240415867","https://openalex.org/W1522933058","https://openalex.org/W1536428180","https://openalex.org/W1568502048","https://openalex.org/W1965676565","https://openalex.org/W1966874741","https://openalex.org/W1967557434","https://openalex.org/W1978763290","https://openalex.org/W1979015201","https://openalex.org/W1986156047","https://openalex.org/W1989752346","https://openalex.org/W1991605720","https://openalex.org/W1994939140","https://openalex.org/W1995254028","https://openalex.org/W1998093640","https://openalex.org/W2005392755","https://openalex.org/W2018262140","https://openalex.org/W2020425795","https://openalex.org/W2021186723","https://openalex.org/W2026911129","https://openalex.org/W2033524108","https://openalex.org/W2036919909","https://openalex.org/W2042331074","https://openalex.org/W2049308346","https://openalex.org/W2053117039","https://openalex.org/W2057538600","https://openalex.org/W2060287015","https://openalex.org/W2060962474","https://openalex.org/W2063530729","https://openalex.org/W2087524055","https://openalex.org/W2106777560","https://openalex.org/W2115152262","https://openalex.org/W2122854841","https://openalex.org/W2132180320","https://openalex.org/W2145647064","https://openalex.org/W2148284163","https://openalex.org/W2149963584","https://openalex.org/W2153504150","https://openalex.org/W2169430441","https://openalex.org/W2169707043","https://openalex.org/W2169821755","https://openalex.org/W2326575879","https://openalex.org/W2738879439","https://openalex.org/W2740249017","https://openalex.org/W2885134480","https://openalex.org/W2911329269","https://openalex.org/W2949949255","https://openalex.org/W2979443825","https://openalex.org/W2998534774","https://openalex.org/W3035767143","https://openalex.org/W3088730103","https://openalex.org/W3093939119","https://openalex.org/W3118401492","https://openalex.org/W4307482930","https://openalex.org/W4394755010","https://openalex.org/W4401857635","https://openalex.org/W4409763735"],"related_works":[],"abstract_inverted_index":{"-binding":[0],"affinity.":[1],"NMR":[2],"measurements":[3],"provide":[4],"additional":[5],"evidence":[6],"to":[7],"support":[8],"the":[9],"predictions":[10],"from":[11],"MD":[12],"simulations.":[13]},"counts_by_year":[],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-11-23T00:00:00"}