{"id":"https://openalex.org/W2050183544","doi":"https://doi.org/10.1021/ci400537n","title":"Impact of Resistance Mutations on Inhibitor Binding to HIV-1 Integrase","display_name":"Impact of Resistance Mutations on Inhibitor Binding to HIV-1 Integrase","publication_year":2013,"publication_date":"2013-11-08","ids":{"openalex":"https://openalex.org/W2050183544","doi":"https://doi.org/10.1021/ci400537n","mag":"2050183544","pmid":"https://pubmed.ncbi.nlm.nih.gov/24205814"},"language":"en","primary_location":{"id":"doi:10.1021/ci400537n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400537n","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100340178","display_name":"Qi Chen","orcid":"https://orcid.org/0000-0002-6568-7267"},"institutions":[{"id":"https://openalex.org/I183067930","display_name":"Shanghai Jiao Tong University","ror":"https://ror.org/0220qvk04","country_code":"CN","type":"education","lineage":["https://openalex.org/I183067930"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qi Chen","raw_affiliation_strings":["State\rKey Laboratory of Microbial Metabolism and College of Life Science\rand Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","State Key Laboratory of Microbial Metabolism and College of Life Science and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Microbial Metabolism and College of Life Science\rand Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","institution_ids":["https://openalex.org/I183067930"]},{"raw_affiliation_string":"State Key Laboratory of Microbial Metabolism and College of Life Science and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, China","institution_ids":["https://openalex.org/I183067930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058728556","display_name":"John K. Buolamwini","orcid":"https://orcid.org/0000-0002-9947-784X"},"institutions":[{"id":"https://openalex.org/I160606119","display_name":"University of Tennessee Health Science Center","ror":"https://ror.org/0011qv509","country_code":"US","type":"education","lineage":["https://openalex.org/I160606119"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John K. Buolamwini","raw_affiliation_strings":["Department\rof Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States","Department#R#of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States","institution_ids":["https://openalex.org/I160606119"]},{"raw_affiliation_string":"Department#R#of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States","institution_ids":["https://openalex.org/I160606119"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018366869","display_name":"Jeremy C. Smith","orcid":"https://orcid.org/0000-0002-2978-3227"},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeremy C. Smith","raw_affiliation_strings":["Department\rof Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States","UT/ORNL\rCenter for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","UT/ORNL#R#Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","Department#R#of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States","institution_ids":["https://openalex.org/I75027704"]},{"raw_affiliation_string":"UT/ORNL\rCenter for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"UT/ORNL#R#Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"Department#R#of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States","institution_ids":["https://openalex.org/I75027704"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070472981","display_name":"Ai-Xiu Li","orcid":null},"institutions":[{"id":"https://openalex.org/I4210111482","display_name":"Logistics University of People's Armed Police Force","ror":"https://ror.org/01y38kk41","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210111482"]},{"id":"https://openalex.org/I4396570617","display_name":"Chinese People's Armed Police Force","ror":"https://ror.org/011gh0524","country_code":null,"type":"funder","lineage":["https://openalex.org/I4210133972","https://openalex.org/I4396570617"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Aixiu Li","raw_affiliation_strings":["Drug\rDesign Laboratory of the Basic Science Department, Logistics College of Chinese People\u2019s Armed Police Force, Tianjin 300162, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug\rDesign Laboratory of the Basic Science Department, Logistics College of Chinese People\u2019s Armed Police Force, Tianjin 300162, China","institution_ids":["https://openalex.org/I4210111482","https://openalex.org/I4396570617"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048249770","display_name":"Qin Xu","orcid":"https://orcid.org/0000-0002-8346-9431"},"institutions":[{"id":"https://openalex.org/I183067930","display_name":"Shanghai Jiao Tong University","ror":"https://ror.org/0220qvk04","country_code":"CN","type":"education","lineage":["https://openalex.org/I183067930"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qin Xu","raw_affiliation_strings":["State\rKey Laboratory of Microbial Metabolism and College of Life Science\rand Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","State#R#Key Laboratory of Microbial Metabolism and College of Life Science#R#and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Microbial Metabolism and College of Life Science\rand Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","institution_ids":["https://openalex.org/I183067930"]},{"raw_affiliation_string":"State#R#Key Laboratory of Microbial Metabolism and College of Life Science#R#and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","institution_ids":["https://openalex.org/I183067930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108485711","display_name":"Xiaolin Cheng","orcid":null},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]},{"id":"https://openalex.org/I75027704","display_name":"University of Tennessee at Knoxville","ror":"https://ror.org/020f3ap87","country_code":"US","type":"education","lineage":["https://openalex.org/I75027704"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xiaolin Cheng","raw_affiliation_strings":["Department\rof Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States","UT/ORNL\rCenter for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","UT/ORNL#R#Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","Department#R#of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States","institution_ids":["https://openalex.org/I75027704"]},{"raw_affiliation_string":"UT/ORNL\rCenter for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"UT/ORNL#R#Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States","institution_ids":["https://openalex.org/I1289243028"]},{"raw_affiliation_string":"Department#R#of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, Tennessee 37996, United States","institution_ids":["https://openalex.org/I75027704"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5041491902","display_name":"Dong\u2010Qing Wei","orcid":"https://orcid.org/0000-0003-4200-7502"},"institutions":[{"id":"https://openalex.org/I183067930","display_name":"Shanghai Jiao Tong University","ror":"https://ror.org/0220qvk04","country_code":"CN","type":"education","lineage":["https://openalex.org/I183067930"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Dongqing Wei","raw_affiliation_strings":["State\rKey Laboratory of Microbial Metabolism and College of Life Science\rand Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","State#R#Key Laboratory of Microbial Metabolism and College of Life Science#R#and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Microbial Metabolism and College of Life Science\rand Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","institution_ids":["https://openalex.org/I183067930"]},{"raw_affiliation_string":"State#R#Key Laboratory of Microbial Metabolism and College of Life Science#R#and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China","institution_ids":["https://openalex.org/I183067930"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5041491902","https://openalex.org/A5108485711"],"corresponding_institution_ids":["https://openalex.org/I1289243028","https://openalex.org/I183067930","https://openalex.org/I75027704"],"apc_list":null,"apc_paid":null,"fwci":1.1841,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.77287642,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"53","issue":"12","first_page":"3297","last_page":"3307"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12827","display_name":"Biochemical and Molecular Research","score":0.9968000054359436,"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/T10112","display_name":"HIV Research and Treatment","score":0.992900013923645,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/integrase","display_name":"Integrase","score":0.7766450643539429},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.534756064414978},{"id":"https://openalex.org/keywords/integrase-inhibitor","display_name":"Integrase inhibitor","score":0.528549075126648},{"id":"https://openalex.org/keywords/mutation","display_name":"Mutation","score":0.4741465449333191},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44412869215011597},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.42929571866989136},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.42782434821128845},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3550126552581787},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.32497406005859375},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.24224013090133667},{"id":"https://openalex.org/keywords/antiretroviral-therapy","display_name":"Antiretroviral therapy","score":0.18450650572776794},{"id":"https://openalex.org/keywords/viral-load","display_name":"Viral load","score":0.1318398416042328}],"concepts":[{"id":"https://openalex.org/C14430832","wikidata":"https://www.wikidata.org/wiki/Q412550","display_name":"Integrase","level":3,"score":0.7766450643539429},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.534756064414978},{"id":"https://openalex.org/C2777302000","wikidata":"https://www.wikidata.org/wiki/Q412251","display_name":"Integrase inhibitor","level":5,"score":0.528549075126648},{"id":"https://openalex.org/C501734568","wikidata":"https://www.wikidata.org/wiki/Q42918","display_name":"Mutation","level":3,"score":0.4741465449333191},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44412869215011597},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.42929571866989136},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.42782434821128845},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3550126552581787},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32497406005859375},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.24224013090133667},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.18450650572776794},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.1318398416042328}],"mesh":[{"descriptor_ui":"D000068898","descriptor_name":"Raltegravir Potassium","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068898","descriptor_name":"Raltegravir Potassium","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068898","descriptor_name":"Raltegravir Potassium","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004279","descriptor_name":"DNA, Viral","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004279","descriptor_name":"DNA, Viral","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004279","descriptor_name":"DNA, Viral","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011760","descriptor_name":"Pyrrolidinones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011760","descriptor_name":"Pyrrolidinones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011760","descriptor_name":"Pyrrolidinones","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D015363","descriptor_name":"Quinolones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015363","descriptor_name":"Quinolones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015363","descriptor_name":"Quinolones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024882","descriptor_name":"Drug Resistance, Viral","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D024882","descriptor_name":"Drug Resistance, Viral","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D024882","descriptor_name":"Drug Resistance, Viral","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400537n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400537n","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:24205814","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24205814","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7799999713897705,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":77,"referenced_works":["https://openalex.org/W1489859663","https://openalex.org/W1872178585","https://openalex.org/W1966078827","https://openalex.org/W1969106027","https://openalex.org/W1971149989","https://openalex.org/W1972758026","https://openalex.org/W1973563455","https://openalex.org/W1975580333","https://openalex.org/W1976499671","https://openalex.org/W1977173978","https://openalex.org/W1990789059","https://openalex.org/W1999510588","https://openalex.org/W1999613945","https://openalex.org/W2007549370","https://openalex.org/W2008672328","https://openalex.org/W2014165159","https://openalex.org/W2015280971","https://openalex.org/W2017402153","https://openalex.org/W2017835622","https://openalex.org/W2024019311","https://openalex.org/W2024740506","https://openalex.org/W2025344323","https://openalex.org/W2032891258","https://openalex.org/W2038758364","https://openalex.org/W2043456542","https://openalex.org/W2044418786","https://openalex.org/W2044660041","https://openalex.org/W2044794863","https://openalex.org/W2045508941","https://openalex.org/W2046412323","https://openalex.org/W2047399603","https://openalex.org/W2048731332","https://openalex.org/W2052170989","https://openalex.org/W2056002345","https://openalex.org/W2064447443","https://openalex.org/W2065283382","https://openalex.org/W2067174909","https://openalex.org/W2068095506","https://openalex.org/W2075058728","https://openalex.org/W2078975498","https://openalex.org/W2080900034","https://openalex.org/W2081071457","https://openalex.org/W2082523699","https://openalex.org/W2087400133","https://openalex.org/W2102993309","https://openalex.org/W2104029568","https://openalex.org/W2106140689","https://openalex.org/W2107861752","https://openalex.org/W2108376320","https://openalex.org/W2109539263","https://openalex.org/W2111069083","https://openalex.org/W2112581675","https://openalex.org/W2113818541","https://openalex.org/W2114822477","https://openalex.org/W2117072114","https://openalex.org/W2118233996","https://openalex.org/W2124631799","https://openalex.org/W2126018286","https://openalex.org/W2137646827","https://openalex.org/W2139960736","https://openalex.org/W2140854337","https://openalex.org/W2144288821","https://openalex.org/W2148234993","https://openalex.org/W2149150781","https://openalex.org/W2150981663","https://openalex.org/W2152253255","https://openalex.org/W2152880150","https://openalex.org/W2154319440","https://openalex.org/W2157041995","https://openalex.org/W2163045808","https://openalex.org/W2164778451","https://openalex.org/W2165779834","https://openalex.org/W2318124317","https://openalex.org/W2333047204","https://openalex.org/W2398502864","https://openalex.org/W3037896947","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W1489859663","https://openalex.org/W1994342377","https://openalex.org/W2125774028","https://openalex.org/W2106095665","https://openalex.org/W35520510","https://openalex.org/W2348191928","https://openalex.org/W2810278931","https://openalex.org/W2475003651","https://openalex.org/W2385936183","https://openalex.org/W1990411514"],"abstract_inverted_index":{"HIV-1":[0,6,87],"integrase":[1],"(IN)":[2],"is":[3,182],"essential":[4],"for":[5,26,195],"replication,":[7],"catalyzing":[8],"two":[9],"key":[10],"reaction":[11],"steps":[12],"termed":[13],"3'":[14],"processing":[15],"and":[16,37,56,73,89,97,105,180,198,205,239],"strand":[17,48],"transfer.":[18],"Therefore,":[19],"IN":[20,47,88,121,171,187],"has":[21],"become":[22],"an":[23,143],"important":[24,174],"target":[25],"antiviral":[27],"drug":[28,74,245],"discovery.":[29],"However,":[30],"mutants":[31,92],"have":[32],"emerged,":[33],"such":[34],"as":[35],"E92Q/N155H":[36],"G140S/Q148H,":[38],"which":[39],"confer":[40],"resistance":[41,165],"to":[42,57,114,166,169,234,243],"raltegravir":[43],"(RAL),":[44],"the":[45,54,58,67,86,103,108,120,124,127,138,147,155,159,163,185,191,196,202,211,221,228,231],"first":[46],"transfer":[49],"inhibitor":[50],"(INSTI)":[51],"approved":[52,60],"by":[53,119,142],"FDA,":[55],"recently":[59],"elvitegravir":[61],"(EVG).":[62],"To":[63],"gain":[64],"insights":[65],"into":[66],"molecular":[68,78],"mechanisms":[69],"of":[70,82,85,107,126,135,146,150,201,230],"ligand":[71],"binding":[72,209,225,236],"resistance,":[75],"we":[76,131],"performed":[77],"dynamics":[79,106],"(MD)":[80],"simulations":[81],"homology":[83],"models":[84],"four":[90],"relevant":[91],"complexed":[93],"with":[94,154],"viral":[95],"DNA":[96],"RAL.":[98],"The":[99],"results":[100],"show":[101],"that":[102,158,218],"structure":[104],"140s'":[109,203,232],"loop,":[110],"comprising":[111],"residues":[112,178],"140":[113],"149,":[115],"are":[116],"strongly":[117],"influenced":[118],"mutations.":[122],"In":[123],"simulation":[125],"G140S/Q148H":[128,160,192],"double":[129,212],"mutant,":[130,193],"observe":[132],"spontaneous":[133],"dissociation":[134],"RAL":[136,167,208,224,235],"from":[137],"active":[139],"site,":[140],"followed":[141],"intrahelical":[144],"swing-back":[145],"3'-OH":[148],"group":[149],"nucleotide":[151],"A17,":[152],"consistent":[153],"experimental":[156],"observation":[157],"mutant":[161],"exhibits":[162],"highest":[164],"compared":[168],"other":[170],"mutants.":[172],"An":[173],"hydrogen":[175],"bond":[176],"between":[177],"145":[179],"148":[181],"present":[183],"in":[184,190,210],"wild-type":[186],"but":[188],"not":[189],"accounting":[194],"structural":[197],"dynamical":[199],"differences":[200],"loop":[204,233],"ultimately":[206],"impairing":[207],"mutant.":[213],"End-point":[214],"free":[215,237],"energy":[216],"calculations":[217],"broadly":[219],"capture":[220],"experimentally":[222],"known":[223],"profiles":[226],"elucidate":[227],"contributions":[229],"energies":[238],"suggest":[240],"possible":[241],"approaches":[242],"overcoming":[244],"resistance.":[246]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1}],"updated_date":"2026-07-26T07:53:14.480251","created_date":"2025-10-10T00:00:00"}