{"id":"https://openalex.org/W4392716431","doi":"https://doi.org/10.1371/journal.pcbi.1011901","title":"It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs","display_name":"It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs","publication_year":2024,"publication_date":"2024-03-12","ids":{"openalex":"https://openalex.org/W4392716431","doi":"https://doi.org/10.1371/journal.pcbi.1011901","pmid":"https://pubmed.ncbi.nlm.nih.gov/38470915"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1011901","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1011901","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1011901&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","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1011901&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5056964581","display_name":"Yang Jiang","orcid":"https://orcid.org/0000-0003-1100-9177"},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yang Jiang","raw_affiliation_strings":["Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania, United States of America"],"raw_orcid":"https://orcid.org/0000-0003-1100-9177","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania, United States of America","institution_ids":["https://openalex.org/I130769515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015572211","display_name":"Charlotte M. Deane","orcid":"https://orcid.org/0000-0003-1388-2252"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Charlotte M. Deane","raw_affiliation_strings":["Oxford Protein Informatics Group, Department of Statistics, University of Oxford, 24-29 St Giles' Oxford, OX1 3LB United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-1388-2252","affiliations":[{"raw_affiliation_string":"Oxford Protein Informatics Group, Department of Statistics, University of Oxford, 24-29 St Giles' Oxford, OX1 3LB United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011245839","display_name":"Garrett M. Morris","orcid":"https://orcid.org/0000-0003-1731-8405"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Garrett M. Morris","raw_affiliation_strings":["Oxford Protein Informatics Group, Department of Statistics, University of Oxford, 24-29 St Giles' Oxford, OX1 3LB United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-1731-8405","affiliations":[{"raw_affiliation_string":"Oxford Protein Informatics Group, Department of Statistics, University of Oxford, 24-29 St Giles' Oxford, OX1 3LB United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069346781","display_name":"Edward P. O\u2019Brien","orcid":"https://orcid.org/0000-0001-9809-3273"},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Edward P. O\u2019Brien","raw_affiliation_strings":["Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania, United States of America","Institute for Computational and Data Sciences, Pennsylvania State University, University Park, Pennsylvania, United States of America","Bioinformatics and Genomics Graduate Program, The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, Pennsylvania, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-9809-3273","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania, United States of America","institution_ids":["https://openalex.org/I130769515"]},{"raw_affiliation_string":"Institute for Computational and Data Sciences, Pennsylvania State University, University Park, Pennsylvania, United States of America","institution_ids":["https://openalex.org/I130769515"]},{"raw_affiliation_string":"Bioinformatics and Genomics Graduate Program, The Huck Institutes of the Life Sciences, Pennsylvania State University, University Park, Pennsylvania, United States of America","institution_ids":["https://openalex.org/I130769515"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5011245839","https://openalex.org/A5015572211","https://openalex.org/A5056964581","https://openalex.org/A5069346781"],"corresponding_institution_ids":["https://openalex.org/I130769515","https://openalex.org/I40120149"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":1.0551,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.74784724,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"20","issue":"3","first_page":"e1011901","last_page":"e1011901"},"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/T11124","display_name":"Protein purification and stability","score":0.9944000244140625,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9919999837875366,"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/small-molecule","display_name":"Small molecule","score":0.612678587436676},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5611194372177124},{"id":"https://openalex.org/keywords/native-state","display_name":"Native state","score":0.5360873341560364},{"id":"https://openalex.org/keywords/protein-folding","display_name":"Protein folding","score":0.4650142788887024},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4604938328266144},{"id":"https://openalex.org/keywords/population","display_name":"Population","score":0.4100100100040436},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3775281310081482},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3539910912513733},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2988589406013489},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.25418558716773987}],"concepts":[{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.612678587436676},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5611194372177124},{"id":"https://openalex.org/C19472624","wikidata":"https://www.wikidata.org/wiki/Q583851","display_name":"Native state","level":2,"score":0.5360873341560364},{"id":"https://openalex.org/C204328495","wikidata":"https://www.wikidata.org/wiki/Q847556","display_name":"Protein folding","level":2,"score":0.4650142788887024},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4604938328266144},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.4100100100040436},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3775281310081482},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3539910912513733},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2988589406013489},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.25418558716773987},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0},{"id":"https://openalex.org/C149923435","wikidata":"https://www.wikidata.org/wiki/Q37732","display_name":"Demography","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013058","descriptor_name":"Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013058","descriptor_name":"Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013058","descriptor_name":"Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013058","descriptor_name":"Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013058","descriptor_name":"Mass Spectrometry","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":"D017510","descriptor_name":"Protein Folding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1371/journal.pcbi.1011901","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1011901","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1011901&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:38470915","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38470915","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:pubmedcentral.nih.gov:10931463","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10931463","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10931463/pdf/pcbi.1011901.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"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":"pmh:oai:doaj.org/article:1a414d0c59fb4f0780c57be4229e641b","is_oa":false,"landing_page_url":"https://doaj.org/article/1a414d0c59fb4f0780c57be4229e641b","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 20, Iss 3 (2024)","raw_type":"article"},{"id":"pmh:oai:ora.ox.ac.uk:uuid:8537dcbb-2f9c-4a09-8908-e55906cdf149","is_oa":true,"landing_page_url":"https://ora.ox.ac.uk/objects/uuid:8537dcbb-2f9c-4a09-8908-e55906cdf149","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"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":"Symplectic Elements","raw_type":"Journal article"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1011901","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1011901","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1011901&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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.5600000023841858}],"awards":[{"id":"https://openalex.org/G1770509932","display_name":"CAREER: The origins of codon translation rates and their consequences for nascent protein behavior","funder_award_id":"1553291","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7522270254","display_name":null,"funder_award_id":"EP/S00923X/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7566161693","display_name":null,"funder_award_id":"MCB-1553291","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4392716431.pdf","grobid_xml":"https://content.openalex.org/works/W4392716431.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W1988437166","https://openalex.org/W2037535298","https://openalex.org/W2067174909","https://openalex.org/W2072683434","https://openalex.org/W2133447437","https://openalex.org/W2147993766","https://openalex.org/W2148868114","https://openalex.org/W2162723974","https://openalex.org/W2171559274","https://openalex.org/W2344689512","https://openalex.org/W2404280981","https://openalex.org/W2474188283","https://openalex.org/W2948831670","https://openalex.org/W2949223833","https://openalex.org/W2950829571","https://openalex.org/W2986996910","https://openalex.org/W3031903798","https://openalex.org/W3106098375","https://openalex.org/W3119698860","https://openalex.org/W3120562741","https://openalex.org/W3177828909","https://openalex.org/W3189031464","https://openalex.org/W3193650118","https://openalex.org/W4225687325","https://openalex.org/W4281623512","https://openalex.org/W4281790889","https://openalex.org/W4282913408","https://openalex.org/W4286001486","https://openalex.org/W4291991763","https://openalex.org/W4293795761","https://openalex.org/W4294798328","https://openalex.org/W4297494206","https://openalex.org/W4309653595","https://openalex.org/W4310780109","https://openalex.org/W4319444867","https://openalex.org/W4381510375","https://openalex.org/W4387081304"],"related_works":["https://openalex.org/W2081810556","https://openalex.org/W2058274562","https://openalex.org/W2149407603","https://openalex.org/W1990644981","https://openalex.org/W2092448488","https://openalex.org/W2135825004","https://openalex.org/W4205190641","https://openalex.org/W2095645932","https://openalex.org/W2022432601","https://openalex.org/W99140400"],"abstract_inverted_index":{"A":[0],"novel":[1],"class":[2],"of":[3,11,22,111,250],"protein":[4,248],"misfolding":[5,141,178,232,249],"characterized":[6],"by":[7,135,207],"either":[8],"the":[9,17,130,172,181,190,197,208,212,223],"formation":[10],"non-native":[12,166],"noncovalent":[13],"lasso":[14],"entanglements":[15,24],"in":[16,67,128,155,176,233],"misfolded":[18,65,103],"structure":[19,168],"or":[20],"loss":[21],"native":[23,112,131,173,182,213],"has":[25],"been":[26],"predicted":[27],"to":[28,49,57,100,139,162,164,200,204,210,225,246],"exist":[29],"and":[30,37,61,78,91,169,179,230],"found":[31],"circumstantial":[32],"support":[33],"through":[34,105],"biochemical":[35],"assays":[36],"limited-proteolysis":[38],"mass":[39],"spectrometry":[40],"data.":[41],"Here,":[42],"we":[43,114,216],"examine":[44],"whether":[45],"it":[46,143,239],"is":[47,133,240],"possible":[48,241],"design":[50,119],"small":[51,158,243],"molecule":[52,159,244],"compounds":[53],"that":[54,96],"can":[55],"bind":[56,163,226],"specific":[58],"folding":[59],"intermediates":[60],"thereby":[62,170],"avoid":[63],"these":[64,227,234],"states":[66,104,229],"computer":[68],"simulations":[69],"under":[70],"idealized":[71],"conditions":[72],"(perfect":[73],"drug-binding":[74],"specificity,":[75],"zero":[76],"promiscuity,":[77],"a":[79,106,109,149,157,165],"smooth":[80],"energy":[81],"landscape).":[82],"Studying":[83],"two":[84,116],"proteins,":[85],"type":[86],"III":[87],"chloramphenicol":[88],"acetyltransferase":[89],"(CAT-III)":[90],"D-alanyl-D-alanine":[92],"ligase":[93],"B":[94],"(DDLB),":[95],"were":[97],"previously":[98],"suggested":[99],"form":[101,211],"soluble":[102],"mechanism":[107],"involving":[108],"failure-to-form":[110],"entanglements,":[113],"explore":[115],"different":[117],"drug":[118,136],"strategies":[120],"using":[121],"coarse-grained":[122],"structure-based":[123],"models.":[124],"The":[125,152],"first":[126],"strategy,":[127,154],"which":[129,156],"entanglement":[132,147,191],"stabilized":[134],"binding,":[137],"failed":[138],"decrease":[140],"because":[142,188],"formed":[144],"an":[145],"alternative":[146],"at":[148],"nearby":[150],"region.":[151],"second":[153],"was":[160],"designed":[161],"tertiary":[167],"destabilize":[171],"entanglement,":[174],"succeeded":[175],"decreasing":[177],"increasing":[180],"state":[183],"population.":[184],"This":[185,236],"strategy":[186],"worked":[187],"destabilizing":[189],"loop":[192,209],"provided":[193],"more":[194],"time":[195],"for":[196,242],"threading":[198],"segment":[199],"position":[201],"itself":[202],"correctly":[203],"be":[205],"wrapped":[206],"entanglement.":[214],"Further,":[215],"computationally":[217],"identified":[218],"several":[219],"FDA-approved":[220],"drugs":[221,245],"with":[222],"potential":[224],"intermediate":[228],"rescue":[231],"proteins.":[235],"study":[237],"suggests":[238],"prevent":[247],"this":[251],"type.":[252]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
