{"id":"https://openalex.org/W4291019126","doi":"https://doi.org/10.1021/acs.jcim.2c00303","title":"Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase II\u03b1","display_name":"Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase II\u03b1","publication_year":2022,"publication_date":"2022-08-10","ids":{"openalex":"https://openalex.org/W4291019126","doi":"https://doi.org/10.1021/acs.jcim.2c00303","pmid":"https://pubmed.ncbi.nlm.nih.gov/35948041"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00303","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00303","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.2c00303","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041911922","display_name":"Mitja Ogrizek","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":false,"raw_author_name":"Mitja Ogrizek","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030332079","display_name":"Matej Jane\u017ei\u010d","orcid":"https://orcid.org/0000-0003-3155-296X"},"institutions":[{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":false,"raw_author_name":"Matej Jane\u017ei\u010d","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019952610","display_name":"Katja Valjavec","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":false,"raw_author_name":"Katja Valjavec","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005346086","display_name":"Andrej Perdih","orcid":"https://orcid.org/0000-0002-6645-9231"},"institutions":[{"id":"https://openalex.org/I153976015","display_name":"University of Ljubljana","ror":"https://ror.org/05njb9z20","country_code":"SI","type":"education","lineage":["https://openalex.org/I153976015"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":true,"raw_author_name":"Andrej Perdih","raw_affiliation_strings":["Faculty of Pharmacy, University of Ljubljana, A\u0161ker\u010deva 7, SI 1000 Ljubljana, Slovenia","National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia"],"raw_orcid":"https://orcid.org/0000-0002-6645-9231","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, University of Ljubljana, A\u0161ker\u010deva 7, SI 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I153976015"]},{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5005346086"],"corresponding_institution_ids":["https://openalex.org/I153976015","https://openalex.org/I4210152560"],"apc_list":null,"apc_paid":null,"fwci":1.5623,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.82938603,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"62","issue":"16","first_page":"3896","last_page":"3909"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11845","display_name":"Cancer therapeutics and mechanisms","score":1.0,"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":1.0,"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/T13188","display_name":"Synthesis and bioactivity of alkaloids","score":0.9896000027656555,"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/T12356","display_name":"Bioactive Compounds and Antitumor Agents","score":0.9710999727249146,"subfield":{"id":"https://openalex.org/subfields/3005","display_name":"Toxicology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/topoisomerase","display_name":"Topoisomerase","score":0.7755618095397949},{"id":"https://openalex.org/keywords/atp-hydrolysis","display_name":"ATP hydrolysis","score":0.7321130633354187},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.674190878868103},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6470330357551575},{"id":"https://openalex.org/keywords/dna","display_name":"DNA","score":0.6251120567321777},{"id":"https://openalex.org/keywords/molecular-motor","display_name":"Molecular motor","score":0.6234346628189087},{"id":"https://openalex.org/keywords/atpase","display_name":"ATPase","score":0.6152885556221008},{"id":"https://openalex.org/keywords/point-mutation","display_name":"Point mutation","score":0.536664605140686},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5348953604698181},{"id":"https://openalex.org/keywords/dimer","display_name":"Dimer","score":0.531299352645874},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.4917652904987335},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.44846639037132263},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4313507080078125},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.3632473349571228},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.34057921171188354},{"id":"https://openalex.org/keywords/mutation","display_name":"Mutation","score":0.3219865560531616},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2648521661758423},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2379971742630005},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.15797924995422363}],"concepts":[{"id":"https://openalex.org/C147897179","wikidata":"https://www.wikidata.org/wiki/Q407828","display_name":"Topoisomerase","level":3,"score":0.7755618095397949},{"id":"https://openalex.org/C141315368","wikidata":"https://www.wikidata.org/wiki/Q4654881","display_name":"ATP hydrolysis","level":4,"score":0.7321130633354187},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.674190878868103},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6470330357551575},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.6251120567321777},{"id":"https://openalex.org/C160408235","wikidata":"https://www.wikidata.org/wiki/Q423905","display_name":"Molecular motor","level":2,"score":0.6234346628189087},{"id":"https://openalex.org/C23265538","wikidata":"https://www.wikidata.org/wiki/Q300033","display_name":"ATPase","level":3,"score":0.6152885556221008},{"id":"https://openalex.org/C176944494","wikidata":"https://www.wikidata.org/wiki/Q1415380","display_name":"Point mutation","level":4,"score":0.536664605140686},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5348953604698181},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.531299352645874},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.4917652904987335},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.44846639037132263},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4313507080078125},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.3632473349571228},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.34057921171188354},{"id":"https://openalex.org/C501734568","wikidata":"https://www.wikidata.org/wiki/Q42918","display_name":"Mutation","level":3,"score":0.3219865560531616},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2648521661758423},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2379971742630005},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.15797924995422363},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000951","descriptor_name":"Antigens, Neoplasm","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000951","descriptor_name":"Antigens, Neoplasm","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000951","descriptor_name":"Antigens, Neoplasm","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000951","descriptor_name":"Antigens, Neoplasm","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004250","descriptor_name":"DNA Topoisomerases, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004268","descriptor_name":"DNA-Binding Proteins","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":"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":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006868","descriptor_name":"Hydrolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.2c00303","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00303","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35948041","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35948041","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:repozitorij.uni-lj.si:IzpisGradiva.php?id=140838","is_oa":true,"landing_page_url":"https://repozitorij.uni-lj.si/IzpisGradiva.php?id=140838","pdf_url":null,"source":{"id":"https://openalex.org/S4377196268","display_name":"Repository of the University of Ljubljana (University of Ljubljana)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I153976015","host_organization_name":"University of Ljubljana","host_organization_lineage":["https://openalex.org/I153976015"],"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":"Journal of chemical information and modeling, vol. 62, no. 16, 2022.","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9400105","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9400105","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":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c00303","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00303","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Clean water and sanitation","score":0.5600000023841858,"id":"https://metadata.un.org/sdg/6"}],"awards":[{"id":"https://openalex.org/G4524211914","display_name":null,"funder_award_id":"P1-0012","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"}],"funders":[{"id":"https://openalex.org/F4320322554","display_name":"Javna Agencija za Raziskovalno Dejavnost RS","ror":"https://ror.org/059bp8k51"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":89,"referenced_works":["https://openalex.org/W1219076259","https://openalex.org/W1964372430","https://openalex.org/W1968898725","https://openalex.org/W1975483620","https://openalex.org/W1976499671","https://openalex.org/W1976851150","https://openalex.org/W1978406948","https://openalex.org/W1978924947","https://openalex.org/W1979591487","https://openalex.org/W1989503739","https://openalex.org/W1991393609","https://openalex.org/W1994490060","https://openalex.org/W1996835920","https://openalex.org/W2004303971","https://openalex.org/W2007764378","https://openalex.org/W2014953663","https://openalex.org/W2018468886","https://openalex.org/W2018813359","https://openalex.org/W2021520922","https://openalex.org/W2022950330","https://openalex.org/W2024487102","https://openalex.org/W2027408247","https://openalex.org/W2027678276","https://openalex.org/W2027815611","https://openalex.org/W2029464139","https://openalex.org/W2029667189","https://openalex.org/W2030233737","https://openalex.org/W2030745219","https://openalex.org/W2031003169","https://openalex.org/W2035460800","https://openalex.org/W2040249893","https://openalex.org/W2041051519","https://openalex.org/W2043760657","https://openalex.org/W2044654702","https://openalex.org/W2048517151","https://openalex.org/W2050333027","https://openalex.org/W2050788953","https://openalex.org/W2060883651","https://openalex.org/W2061234556","https://openalex.org/W2061428876","https://openalex.org/W2062788730","https://openalex.org/W2063531641","https://openalex.org/W2070753604","https://openalex.org/W2072789689","https://openalex.org/W2081220000","https://openalex.org/W2082282713","https://openalex.org/W2083488928","https://openalex.org/W2083921717","https://openalex.org/W2089072660","https://openalex.org/W2091516551","https://openalex.org/W2106926141","https://openalex.org/W2107722987","https://openalex.org/W2122692174","https://openalex.org/W2123681603","https://openalex.org/W2124624490","https://openalex.org/W2125634299","https://openalex.org/W2128540722","https://openalex.org/W2132262459","https://openalex.org/W2132600317","https://openalex.org/W2140830499","https://openalex.org/W2142727309","https://openalex.org/W2154319440","https://openalex.org/W2154488281","https://openalex.org/W2155522098","https://openalex.org/W2162166182","https://openalex.org/W2163306024","https://openalex.org/W2166512951","https://openalex.org/W2218064154","https://openalex.org/W2273733179","https://openalex.org/W2326231942","https://openalex.org/W2326244744","https://openalex.org/W2329137736","https://openalex.org/W2337982023","https://openalex.org/W2418685909","https://openalex.org/W2523410070","https://openalex.org/W2779346148","https://openalex.org/W2798222899","https://openalex.org/W2807806547","https://openalex.org/W2886412613","https://openalex.org/W2895466983","https://openalex.org/W2898119186","https://openalex.org/W2911850304","https://openalex.org/W2940951986","https://openalex.org/W2972109495","https://openalex.org/W3015778046","https://openalex.org/W3031824970","https://openalex.org/W3161597332","https://openalex.org/W3206071601","https://openalex.org/W4255584963"],"related_works":["https://openalex.org/W2141499882","https://openalex.org/W642093732","https://openalex.org/W1679408412","https://openalex.org/W2167320414","https://openalex.org/W2134981881","https://openalex.org/W1613599842","https://openalex.org/W2610327355","https://openalex.org/W2095633207","https://openalex.org/W204526712","https://openalex.org/W2132727644"],"abstract_inverted_index":{"Human":[0],"DNA":[1,15,49],"topoisomerase":[2,50],"II\u03b1":[3],"is":[4,18],"a":[5,20,44,63,128,139],"biological":[6],"nanomachine":[7],"that":[8,70,86,118],"regulates":[9],"the":[10,14,41,47,71,76,80,90,96,105,122,136,150],"topological":[11],"changes":[12],"of":[13,35,46,73,79,121,142,152],"molecule":[16],"and":[17,62,103,147],"considered":[19],"prime":[21],"target":[22],"for":[23],"anticancer":[24],"drugs.":[25],"Despite":[26],"intensive":[27],"research,":[28],"many":[29],"atomic":[30],"details":[31],"about":[32],"its":[33],"mechanism":[34,94],"action":[36],"remain":[37],"unknown.":[38],"We":[39],"investigated":[40],"ATPase":[42,81],"domain,":[43],"segment":[45],"human":[48],"II\u03b1,":[51],"using":[52],"all-atom":[53],"molecular":[54,145],"simulations,":[55],"multiscale":[56],"quantum":[57],"mechanics/molecular":[58],"mechanics":[59],"(QM/MM)":[60],"calculations,":[61],"point":[64,110],"mutation":[65,111],"study.":[66],"The":[67,109,131],"results":[68],"suggested":[69],"binding":[72],"ATP":[74,87],"affects":[75],"overall":[77],"dynamics":[78],"dimer.":[82],"Reaction":[83],"modeling":[84],"revealed":[85],"hydrolysis":[88],"favors":[89],"dissociative":[91],"substrate-assisted":[92],"reaction":[93],"with":[95],"catalytic":[97],"Glu87":[98],"serving":[99],"to":[100,134,138,148],"properly":[101],"position":[102],"polarize":[104],"lytic":[106],"water":[107],"molecule.":[108],"study":[112],"complemented":[113],"our":[114],"computational":[115],"results,":[116],"demonstrating":[117],"Lys378,":[119],"part":[120],"important":[123,144],"QTK":[124],"loop,":[125],"acts":[126],"as":[127],"stabilizing":[129],"residue.":[130],"work":[132],"aims":[133],"pave":[135],"way":[137],"deeper":[140],"understanding":[141],"these":[143],"motors":[146],"advance":[149],"development":[151],"new":[153],"therapeutics.":[154]},"counts_by_year":[{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}