{"id":"https://openalex.org/W2068573355","doi":"https://doi.org/10.3390/e14020213","title":"Quantitative Comparison of Conformational Ensembles","display_name":"Quantitative Comparison of Conformational Ensembles","publication_year":2012,"publication_date":"2012-02-10","ids":{"openalex":"https://openalex.org/W2068573355","doi":"https://doi.org/10.3390/e14020213","mag":"2068573355"},"language":"en","primary_location":{"id":"doi:10.3390/e14020213","is_oa":true,"landing_page_url":"https://doi.org/10.3390/e14020213","pdf_url":"https://www.mdpi.com/1099-4300/14/2/213/pdf?version=1424784843","source":{"id":"https://openalex.org/S195231649","display_name":"Entropy","issn_l":"1099-4300","issn":["1099-4300"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Entropy","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/1099-4300/14/2/213/pdf?version=1424784843","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022100726","display_name":"Kevin Wolfe","orcid":"https://orcid.org/0009-0008-7598-4290"},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kevin C. Wolfe","raw_affiliation_strings":["Department of Mechanical Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, MD 21218, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, MD 21218, USA","institution_ids":["https://openalex.org/I145311948"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012775344","display_name":"Gregory S. Chirikjian","orcid":"https://orcid.org/0000-0003-0542-9028"},"institutions":[{"id":"https://openalex.org/I145311948","display_name":"Johns Hopkins University","ror":"https://ror.org/00za53h95","country_code":"US","type":"education","lineage":["https://openalex.org/I145311948"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gregory S. Chirikjian","raw_affiliation_strings":["Department of Mechanical Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, MD 21218, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, MD 21218, USA","institution_ids":["https://openalex.org/I145311948"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5012775344"],"corresponding_institution_ids":["https://openalex.org/I145311948"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":0.6717,"has_fulltext":true,"cited_by_count":11,"citation_normalized_percentile":{"value":0.68696803,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"14","issue":"2","first_page":"213","last_page":"232"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9991000294685364,"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":0.9991000294685364,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9959999918937683,"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/computer-science","display_name":"Computer science","score":0.5297811031341553},{"id":"https://openalex.org/keywords/conformational-ensembles","display_name":"Conformational ensembles","score":0.487600713968277},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.4264603853225708},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.36971569061279297},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3302602171897888},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3069285750389099},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.21628183126449585},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.21070143580436707},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17129120230674744},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1289120614528656}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5297811031341553},{"id":"https://openalex.org/C2777936996","wikidata":"https://www.wikidata.org/wiki/Q17148461","display_name":"Conformational ensembles","level":3,"score":0.487600713968277},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.4264603853225708},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.36971569061279297},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3302602171897888},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3069285750389099},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.21628183126449585},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.21070143580436707},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17129120230674744},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1289120614528656},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.3390/e14020213","is_oa":true,"landing_page_url":"https://doi.org/10.3390/e14020213","pdf_url":"https://www.mdpi.com/1099-4300/14/2/213/pdf?version=1424784843","source":{"id":"https://openalex.org/S195231649","display_name":"Entropy","issn_l":"1099-4300","issn":["1099-4300"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Entropy","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:97528810f3d44f288c19463d162e3bf3","is_oa":true,"landing_page_url":"https://doaj.org/article/97528810f3d44f288c19463d162e3bf3","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"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":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Entropy, Vol 14, Iss 2, Pp 213-232 (2012)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/e14020213","is_oa":true,"landing_page_url":"https://doi.org/10.3390/e14020213","pdf_url":"https://www.mdpi.com/1099-4300/14/2/213/pdf?version=1424784843","source":{"id":"https://openalex.org/S195231649","display_name":"Entropy","issn_l":"1099-4300","issn":["1099-4300"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Entropy","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3046505630","display_name":null,"funder_award_id":"DE-AC05-06OR23100","funder_id":"https://openalex.org/F4320332382","funder_display_name":"Oak Ridge Institute for Science and Education"},{"id":"https://openalex.org/G3392237599","display_name":null,"funder_award_id":"DE-AC05-06OR23100","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4764068523","display_name":null,"funder_award_id":"-AC05-06OR23100","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G5454538265","display_name":null,"funder_award_id":"DE-AC05-06OR23100","funder_id":"https://openalex.org/F4320306110","funder_display_name":"U.S. Department of Homeland Security"},{"id":"https://openalex.org/G6108124193","display_name":"RI: Small:Robotic Inspection, Diagnosis, and Repair","funder_award_id":"0915542","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7995982022","display_name":null,"funder_award_id":"DE-AC05","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G803281476","display_name":null,"funder_award_id":"DE-AC05-06OR23100","funder_id":"https://openalex.org/F4320308963","funder_display_name":"Oak Ridge Associated Universities"},{"id":"https://openalex.org/G8820807475","display_name":null,"funder_award_id":"number DE-AC05-06OR23100","funder_id":"https://openalex.org/F4320332382","funder_display_name":"Oak Ridge Institute for Science and Education"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320306110","display_name":"U.S. Department of Homeland Security","ror":"https://ror.org/00jyr0d86"},{"id":"https://openalex.org/F4320308963","display_name":"Oak Ridge Associated Universities","ror":"https://ror.org/0526p1y61"},{"id":"https://openalex.org/F4320332382","display_name":"Oak Ridge Institute for Science and Education","ror":"https://ror.org/0526p1y61"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2068573355.pdf","grobid_xml":"https://content.openalex.org/works/W2068573355.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W1534828991","https://openalex.org/W1566041730","https://openalex.org/W1963982969","https://openalex.org/W1989777815","https://openalex.org/W1999648327","https://openalex.org/W2017285544","https://openalex.org/W2022058405","https://openalex.org/W2027177938","https://openalex.org/W2030589493","https://openalex.org/W2040548339","https://openalex.org/W2046736165","https://openalex.org/W2046912614","https://openalex.org/W2048537273","https://openalex.org/W2057591350","https://openalex.org/W2065679806","https://openalex.org/W2071152222","https://openalex.org/W2080201001","https://openalex.org/W2082028745","https://openalex.org/W2093547815","https://openalex.org/W2100316962","https://openalex.org/W2101017457","https://openalex.org/W2105792547","https://openalex.org/W2106988671","https://openalex.org/W2109801072","https://openalex.org/W2113994268","https://openalex.org/W2123035826","https://openalex.org/W2129931931","https://openalex.org/W2130479394","https://openalex.org/W2136491711","https://openalex.org/W2140967213","https://openalex.org/W2144333666","https://openalex.org/W2146249023","https://openalex.org/W2149602461","https://openalex.org/W2150975214","https://openalex.org/W2154297157","https://openalex.org/W3199104097","https://openalex.org/W4241935390","https://openalex.org/W6650365912"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W2062208111","https://openalex.org/W1976181487","https://openalex.org/W1986764834"],"abstract_inverted_index":{"A":[0],"number":[1],"of":[2,18,24,30,40,70,76],"measures":[3],"have":[4],"been":[5],"used":[6,66],"in":[7,50,67],"the":[8,14,22,38,68,74],"structural":[9],"biology":[10],"literature":[11],"to":[12,26,42],"compare":[13,27,44],"shapes":[15],"or":[16],"conformations":[17,31],"biological":[19],"macromolecules.":[20],"However,":[21],"issue":[23],"how":[25,41,77],"two":[28,45],"ensembles":[29,47],"has":[32],"received":[33],"far":[34],"less":[35],"attention.":[36],"Herein,":[37],"problem":[39],"quantitatively":[43],"such":[46,62],"is":[48,80],"addressed":[49],"several":[51],"different":[52],"ways":[53],"using":[54],"concepts":[55],"from":[56],"probability":[57],"and":[58,73],"information":[59],"theory.":[60],"Ultimately,":[61],"metrics":[63],"could":[64],"be":[65],"evaluation":[69],"structure-prediction":[71],"algorithms":[72],"analysis":[75],"conformational":[78],"mobility":[79],"inhibited":[81],"by":[82],"bound":[83],"ligands.":[84]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-05-21T09:19:25.381259","created_date":"2025-10-10T00:00:00"}