{"id":"https://openalex.org/W2023152464","doi":"https://doi.org/10.1371/journal.pcbi.1002002","title":"The Free Energy Landscape of Small Molecule Unbinding","display_name":"The Free Energy Landscape of Small Molecule Unbinding","publication_year":2011,"publication_date":"2011-02-03","ids":{"openalex":"https://openalex.org/W2023152464","doi":"https://doi.org/10.1371/journal.pcbi.1002002","mag":"2023152464","pmid":"https://pubmed.ncbi.nlm.nih.gov/21390201"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1002002","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002002","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002002&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002002&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061511759","display_name":"Danzhi Huang","orcid":"https://orcid.org/0000-0002-8045-4509"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Danzhi Huang","raw_affiliation_strings":["Department of Biochemistry, University of Z\u00fcrich, Z\u00fcrich, Switzerland","Department of Biochemistry, University of Zurich, Zurich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Z\u00fcrich, Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Department of Biochemistry, University of Zurich, Zurich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035048768","display_name":"Amedeo Caflisch","orcid":"https://orcid.org/0000-0002-2317-6792"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Amedeo Caflisch","raw_affiliation_strings":["Department of Biochemistry, University of Z\u00fcrich, Z\u00fcrich","Switzerland","Department of Biochemistry, University of Zurich, Zurich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Z\u00fcrich, Z\u00fcrich","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Switzerland","institution_ids":[]},{"raw_affiliation_string":"Department of Biochemistry, University of Zurich, Zurich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5035048768"],"corresponding_institution_ids":["https://openalex.org/I202697423"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":3.5915,"has_fulltext":true,"cited_by_count":121,"citation_normalized_percentile":{"value":0.93594991,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"7","issue":"2","first_page":"e1002002","last_page":"e1002002"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9990000128746033,"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":0.9990000128746033,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9922000169754028,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9538999795913696,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7179187536239624},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.7171018123626709},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.7137085795402527},{"id":"https://openalex.org/keywords/fkbp","display_name":"FKBP","score":0.7056297063827515},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5873119831085205},{"id":"https://openalex.org/keywords/energy-landscape","display_name":"Energy landscape","score":0.5763615369796753},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5643754005432129},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5450534820556641},{"id":"https://openalex.org/keywords/kinetics","display_name":"Kinetics","score":0.5238152146339417},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4950348734855652},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.44920480251312256},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.4298154413700104},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3800205588340759},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3799886703491211},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3029230535030365},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.0923738181591034},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.08625030517578125},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.08204692602157593},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.07621672749519348}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7179187536239624},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.7171018123626709},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.7137085795402527},{"id":"https://openalex.org/C133956753","wikidata":"https://www.wikidata.org/wiki/Q583864","display_name":"FKBP","level":2,"score":0.7056297063827515},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5873119831085205},{"id":"https://openalex.org/C119621388","wikidata":"https://www.wikidata.org/wiki/Q5377166","display_name":"Energy landscape","level":2,"score":0.5763615369796753},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5643754005432129},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5450534820556641},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.5238152146339417},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4950348734855652},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.44920480251312256},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4298154413700104},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3800205588340759},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3799886703491211},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3029230535030365},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0923738181591034},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.08625030517578125},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.08204692602157593},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.07621672749519348},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010422","descriptor_name":"Pentanones","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010422","descriptor_name":"Pentanones","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010422","descriptor_name":"Pentanones","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010422","descriptor_name":"Pentanones","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":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D022021","descriptor_name":"Tacrolimus Binding Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":8,"locations":[{"id":"doi:10.1371/journal.pcbi.1002002","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002002","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002002&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:21390201","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21390201","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:www.zora.uzh.ch:47746","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306401281","display_name":"Zurich Open Repository and Archive (University of Zurich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I202697423","host_organization_name":"University of Zurich","host_organization_lineage":["https://openalex.org/I202697423"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Huang, D; Caflisch, A  (2011). The free energy landscape of small molecule unbinding.  PLoS Computational Biology, 7(2):e1002002.","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.385.4881","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.385.4881","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.biochem-caflisch.uzh.ch/static/pdf/huang2011.pdf","raw_type":"text"},{"id":"pmh:oai:doaj.org/article:c71ab78f3acc40c4a3b2e2d19c1712ab","is_oa":true,"landing_page_url":"https://doaj.org/article/c71ab78f3acc40c4a3b2e2d19c1712ab","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 7, Iss 2, p e1002002 (2011)","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/139081","is_oa":true,"landing_page_url":"https://figshare.com/articles/The_Free_Energy_Landscape_of_Small_Molecule_Unbinding/139081","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:3033371","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3033371","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Comput Biol","raw_type":"Text"},{"id":"doi:10.5167/uzh-47746","is_oa":true,"landing_page_url":"https://doi.org/10.5167/uzh-47746","pdf_url":null,"source":{"id":"https://openalex.org/S7407051291","display_name":"Universit\u00e4t Z\u00fcrich, ZORA","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1002002","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002002","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002002&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8100000023841858,"id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G1798391298","display_name":"Computational Studies of Protein Folding and Aggregation","funder_award_id":"118214","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"},{"id":"https://openalex.org/F4320323874","display_name":"Universit\u00e4t Z\u00fcrich","ror":"https://ror.org/02crff812"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2023152464.pdf","grobid_xml":"https://content.openalex.org/works/W2023152464.grobid-xml"},"referenced_works_count":68,"referenced_works":["https://openalex.org/W1573009101","https://openalex.org/W1963688013","https://openalex.org/W1969903391","https://openalex.org/W1970440715","https://openalex.org/W1973600286","https://openalex.org/W1976499671","https://openalex.org/W1979070806","https://openalex.org/W1981286472","https://openalex.org/W1985788329","https://openalex.org/W1986155795","https://openalex.org/W1988076192","https://openalex.org/W1990593157","https://openalex.org/W1995206879","https://openalex.org/W2001054421","https://openalex.org/W2002484456","https://openalex.org/W2005193187","https://openalex.org/W2012616517","https://openalex.org/W2013371652","https://openalex.org/W2017896410","https://openalex.org/W2019048640","https://openalex.org/W2022231452","https://openalex.org/W2022239151","https://openalex.org/W2022700790","https://openalex.org/W2025899185","https://openalex.org/W2027408247","https://openalex.org/W2033319184","https://openalex.org/W2038758364","https://openalex.org/W2043529199","https://openalex.org/W2046258407","https://openalex.org/W2048524630","https://openalex.org/W2050273205","https://openalex.org/W2057121861","https://openalex.org/W2064045850","https://openalex.org/W2066185874","https://openalex.org/W2066583787","https://openalex.org/W2067174909","https://openalex.org/W2070753604","https://openalex.org/W2075702813","https://openalex.org/W2077393211","https://openalex.org/W2077555515","https://openalex.org/W2079088337","https://openalex.org/W2083669917","https://openalex.org/W2084550263","https://openalex.org/W2087663875","https://openalex.org/W2088647884","https://openalex.org/W2091396661","https://openalex.org/W2091707670","https://openalex.org/W2093347837","https://openalex.org/W2095531013","https://openalex.org/W2099224862","https://openalex.org/W2111339528","https://openalex.org/W2120595908","https://openalex.org/W2124585949","https://openalex.org/W2125696348","https://openalex.org/W2128494768","https://openalex.org/W2132262459","https://openalex.org/W2137228190","https://openalex.org/W2139065407","https://openalex.org/W2139561304","https://openalex.org/W2141796022","https://openalex.org/W2143847903","https://openalex.org/W2145610363","https://openalex.org/W2146783323","https://openalex.org/W2150981663","https://openalex.org/W2159669148","https://openalex.org/W2167482691","https://openalex.org/W2334973784","https://openalex.org/W3100975625"],"related_works":["https://openalex.org/W2024445825","https://openalex.org/W1973001216","https://openalex.org/W2054988261","https://openalex.org/W2015266032","https://openalex.org/W1970734629","https://openalex.org/W2426627080","https://openalex.org/W2091871192","https://openalex.org/W1984188257","https://openalex.org/W4210756688","https://openalex.org/W4388299804"],"abstract_inverted_index":{"The":[0,28,50,91,115,141],"spontaneous":[1],"dissociation":[2,116],"of":[3,11,52,74,79,100,148,153,166,173,200,208,223,227,237,246],"six":[4,170],"small":[5,171,228],"ligands":[6,29,172],"from":[7,45,230],"the":[8,53,83,89,96,126,133,138,154,157,169,175,177,180,183,187,191,206,224,238],"active":[9,159],"site":[10],"FKBP":[12,43,158],"(the":[13],"FK506":[14],"binding":[15,104,178,210],"protein)":[16],"is":[17,129,145,196],"investigated":[18],"by":[19,107],"explicit":[20],"water":[21],"molecular":[22],"dynamics":[23],"simulations":[24,226],"and":[25,34,39,82,112,151,217,244],"network":[26,92,221],"analysis.":[27],"have":[30,213],"between":[31,86,135],"four":[32],"(dimethylsulphoxide)":[33],"eleven":[35],"(5-diethylamino-2-pentanone)":[36],"non-hydrogen":[37],"atoms,":[38],"an":[40,231],"affinity":[41,179],"for":[42,65],"ranging":[44],"20":[46],"to":[47,71,163,182,205,211],"0.2":[48],"mM.":[49],"conformations":[51],"FKBP/ligand":[54],"complex":[55],"saved":[56],"along":[57],"multiple":[58,164],"trajectories":[59],"(50":[60],"runs":[61],"at":[62],"310":[63],"K":[64],"each":[66],"ligand)":[67],"are":[68,88,190],"grouped":[69],"according":[70],"a":[72,80,119,197,234],"set":[73],"intermolecular":[75,109,188],"distances":[76],"into":[77],"nodes":[78],"network,":[81],"direct":[84],"transitions":[85],"them":[87],"links.":[90],"analysis":[93,222],"reveals":[94],"that":[95],"bound":[97,139,184],"state":[98,144,185,193],"consists":[99],"several":[101],"subbasins,":[102],"i.e.,":[103],"modes":[105],"characterized":[106],"distinct":[108],"hydrogen":[110],"bonds":[111],"hydrophobic":[113],"contacts.":[114],"kinetics":[117],"show":[118],"simple":[120],"(i.e.,":[121],"single-exponential)":[122],"time":[123],"dependence":[124],"because":[125],"unbinding":[127,142,225],"barrier":[128],"much":[130],"higher":[131],"than":[132],"barriers":[134],"subbasins":[136],"in":[137,156,215],"state.":[140],"transition":[143,192],"made":[146],"up":[147],"heterogeneous":[149],"positions":[150],"orientations":[152],"ligand":[155,247],"site,":[160],"which":[161,195],"correspond":[162],"pathways":[165],"dissociation.":[167],"For":[168],"FKBP,":[174],"weaker":[176],"closer":[181],"(along":[186],"distance)":[189],"structures,":[194],"new":[198],"manifestation":[199],"Hammond":[201],"behavior.":[202],"Experimental":[203],"approaches":[204],"study":[207],"fragment":[209],"proteins":[212],"limitations":[214],"temporal":[216],"spatial":[218],"resolution.":[219],"Our":[220],"inhibitors":[229],"enzyme":[232],"paints":[233],"clear":[235],"picture":[236],"free":[239],"energy":[240],"landscape":[241],"(both":[242],"thermodynamics":[243],"kinetics)":[245],"unbinding.":[248]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":11},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":13},{"year":2018,"cited_by_count":12},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":12},{"year":2012,"cited_by_count":6}],"updated_date":"2026-05-04T08:30:34.212998","created_date":"2025-10-10T00:00:00"}
