{"id":"https://openalex.org/W4310776524","doi":"https://doi.org/10.1021/acs.jcim.2c01122","title":"Elucidation of the Reaction Mechanism of <i>Cavia porcellus</i> <scp>l</scp>-Asparaginase: A QM/MM Study","display_name":"Elucidation of the Reaction Mechanism of <i>Cavia porcellus</i> <scp>l</scp>-Asparaginase: A QM/MM Study","publication_year":2022,"publication_date":"2022-12-05","ids":{"openalex":"https://openalex.org/W4310776524","doi":"https://doi.org/10.1021/acs.jcim.2c01122","pmid":"https://pubmed.ncbi.nlm.nih.gov/36469738"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01122","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01122","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/A5005615138","display_name":"Leslie S\u00e1nchez","orcid":"https://orcid.org/0000-0001-6751-2607"},"institutions":[{"id":"https://openalex.org/I13897259","display_name":"Universidad Andr\u00e9s Bello","ror":"https://ror.org/01qq57711","country_code":"CL","type":"education","lineage":["https://openalex.org/I13897259"]},{"id":"https://openalex.org/I134695357","display_name":"University of Talca","ror":"https://ror.org/01s4gpq44","country_code":"CL","type":"education","lineage":["https://openalex.org/I134695357"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Leslie S\u00e1nchez","raw_affiliation_strings":["Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile","Doctorado en Fisicoqu\u00edmica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello, Rep\u00fablica 275, Santiago 8370136, Chile"],"affiliations":[{"raw_affiliation_string":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile","institution_ids":["https://openalex.org/I134695357","https://openalex.org/I13897259"]},{"raw_affiliation_string":"Doctorado en Fisicoqu\u00edmica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello, Rep\u00fablica 275, Santiago 8370136, Chile","institution_ids":["https://openalex.org/I13897259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043739698","display_name":"Fabiola E. Medina","orcid":"https://orcid.org/0000-0002-0230-8717"},"institutions":[{"id":"https://openalex.org/I221450849","display_name":"University of B\u00edo-B\u00edo","ror":"https://ror.org/04dndfk38","country_code":"CL","type":"education","lineage":["https://openalex.org/I221450849"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Fabiola E. Medina","raw_affiliation_strings":["Departamento de Qu\u00edmica, Facultad de Ciencias, Universidad del B\u00edo-B\u00edo, Concepci\u00f3n 4051381, Chile"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Facultad de Ciencias, Universidad del B\u00edo-B\u00edo, Concepci\u00f3n 4051381, Chile","institution_ids":["https://openalex.org/I221450849"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075336747","display_name":"Fernanda Mendoza","orcid":"https://orcid.org/0000-0002-8207-8690"},"institutions":[{"id":"https://openalex.org/I13897259","display_name":"Universidad Andr\u00e9s Bello","ror":"https://ror.org/01qq57711","country_code":"CL","type":"education","lineage":["https://openalex.org/I13897259"]},{"id":"https://openalex.org/I11944219","display_name":"Universidad de La Frontera","ror":"https://ror.org/04v0snf24","country_code":"CL","type":"education","lineage":["https://openalex.org/I11944219"]},{"id":"https://openalex.org/I134695357","display_name":"University of Talca","ror":"https://ror.org/01s4gpq44","country_code":"CL","type":"education","lineage":["https://openalex.org/I134695357"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Fernanda Mendoza","raw_affiliation_strings":["Departamento de Ciencias Qu\u00edmicas y Recursos Naturales, Facultad de Ingenier\u00eda y Ciencias, Universidad de la Frontera, Av Francisco Salazar 01145, Temuco 4780000, Chile","Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile"],"affiliations":[{"raw_affiliation_string":"Departamento de Ciencias Qu\u00edmicas y Recursos Naturales, Facultad de Ingenier\u00eda y Ciencias, Universidad de la Frontera, Av Francisco Salazar 01145, Temuco 4780000, Chile","institution_ids":["https://openalex.org/I11944219"]},{"raw_affiliation_string":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile","institution_ids":["https://openalex.org/I134695357","https://openalex.org/I13897259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006353601","display_name":"Camilo Febres-Molina","orcid":"https://orcid.org/0000-0001-9305-7003"},"institutions":[{"id":"https://openalex.org/I134695357","display_name":"University of Talca","ror":"https://ror.org/01s4gpq44","country_code":"CL","type":"education","lineage":["https://openalex.org/I134695357"]},{"id":"https://openalex.org/I13897259","display_name":"Universidad Andr\u00e9s Bello","ror":"https://ror.org/01qq57711","country_code":"CL","type":"education","lineage":["https://openalex.org/I13897259"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Camilo Febres-Molina","raw_affiliation_strings":["Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile","Doctorado en Fisicoqu\u00edmica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello, Rep\u00fablica 275, Santiago 8370136, Chile"],"affiliations":[{"raw_affiliation_string":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile","institution_ids":["https://openalex.org/I134695357","https://openalex.org/I13897259"]},{"raw_affiliation_string":"Doctorado en Fisicoqu\u00edmica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello, Rep\u00fablica 275, Santiago 8370136, Chile","institution_ids":["https://openalex.org/I13897259"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078205007","display_name":"Gonzalo A. Ja\u00f1a","orcid":"https://orcid.org/0000-0001-7337-2946"},"institutions":[{"id":"https://openalex.org/I134695357","display_name":"University of Talca","ror":"https://ror.org/01s4gpq44","country_code":"CL","type":"education","lineage":["https://openalex.org/I134695357"]},{"id":"https://openalex.org/I13897259","display_name":"Universidad Andr\u00e9s Bello","ror":"https://ror.org/01qq57711","country_code":"CL","type":"education","lineage":["https://openalex.org/I13897259"]}],"countries":["CL"],"is_corresponding":true,"raw_author_name":"Gonzalo A. Ja\u00f1a","raw_affiliation_strings":["Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile"],"affiliations":[{"raw_affiliation_string":"Departamento de Ciencias Qu\u00edmicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Autopista Concepci\u00f3n-Talcahuano 7100, Talcahuano 4260000, Chile","institution_ids":["https://openalex.org/I134695357","https://openalex.org/I13897259"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5078205007"],"corresponding_institution_ids":["https://openalex.org/I134695357","https://openalex.org/I13897259"],"apc_list":null,"apc_paid":null,"fwci":0.7832,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.73213934,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"63","issue":"1","first_page":"270","last_page":"280"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10950","display_name":"Acute Lymphoblastic Leukemia research","score":0.9901000261306763,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T10950","display_name":"Acute Lymphoblastic Leukemia research","score":0.9901000261306763,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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":0.9797999858856201,"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/T10499","display_name":"Folate and B Vitamins Research","score":0.9656999707221985,"subfield":{"id":"https://openalex.org/subfields/2745","display_name":"Rheumatology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nucleophile","display_name":"Nucleophile","score":0.6752093434333801},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6214554309844971},{"id":"https://openalex.org/keywords/asparaginase","display_name":"Asparaginase","score":0.6130428910255432},{"id":"https://openalex.org/keywords/enzyme-kinetics","display_name":"Enzyme kinetics","score":0.5615571737289429},{"id":"https://openalex.org/keywords/aspartic-acid","display_name":"Aspartic acid","score":0.5614155530929565},{"id":"https://openalex.org/keywords/asparagine","display_name":"Asparagine","score":0.5560904741287231},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5378209352493286},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.5357863903045654},{"id":"https://openalex.org/keywords/substrate","display_name":"Substrate (aquarium)","score":0.49592337012290955},{"id":"https://openalex.org/keywords/ammonia","display_name":"Ammonia","score":0.4927981197834015},{"id":"https://openalex.org/keywords/covalent-bond","display_name":"Covalent bond","score":0.4597930908203125},{"id":"https://openalex.org/keywords/escherichia-coli","display_name":"Escherichia coli","score":0.4349684417247772},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.3724193871021271},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.3557572066783905},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.29620057344436646},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18153154850006104},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.16542646288871765},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1632223129272461},{"id":"https://openalex.org/keywords/lymphoblastic-leukemia","display_name":"Lymphoblastic Leukemia","score":0.14730414748191833},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.07516935467720032}],"concepts":[{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.6752093434333801},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6214554309844971},{"id":"https://openalex.org/C2778904437","wikidata":"https://www.wikidata.org/wiki/Q105296036","display_name":"Asparaginase","level":4,"score":0.6130428910255432},{"id":"https://openalex.org/C56856141","wikidata":"https://www.wikidata.org/wiki/Q883112","display_name":"Enzyme kinetics","level":4,"score":0.5615571737289429},{"id":"https://openalex.org/C2781208047","wikidata":"https://www.wikidata.org/wiki/Q178450","display_name":"Aspartic acid","level":3,"score":0.5614155530929565},{"id":"https://openalex.org/C2775895851","wikidata":"https://www.wikidata.org/wiki/Q185906","display_name":"Asparagine","level":3,"score":0.5560904741287231},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5378209352493286},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5357863903045654},{"id":"https://openalex.org/C2777289219","wikidata":"https://www.wikidata.org/wiki/Q7632154","display_name":"Substrate (aquarium)","level":2,"score":0.49592337012290955},{"id":"https://openalex.org/C2776382133","wikidata":"https://www.wikidata.org/wiki/Q4087","display_name":"Ammonia","level":2,"score":0.4927981197834015},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.4597930908203125},{"id":"https://openalex.org/C547475151","wikidata":"https://www.wikidata.org/wiki/Q25419","display_name":"Escherichia coli","level":3,"score":0.4349684417247772},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.3724193871021271},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.3557572066783905},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.29620057344436646},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18153154850006104},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.16542646288871765},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1632223129272461},{"id":"https://openalex.org/C2909962599","wikidata":"https://www.wikidata.org/wiki/Q180664","display_name":"Lymphoblastic Leukemia","level":3,"score":0.14730414748191833},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.07516935467720032},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C2778461978","wikidata":"https://www.wikidata.org/wiki/Q29496","display_name":"Leukemia","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000641","descriptor_name":"Ammonia","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000641","descriptor_name":"Ammonia","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000641","descriptor_name":"Ammonia","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D001215","descriptor_name":"Asparaginase","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001216","descriptor_name":"Asparagine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001224","descriptor_name":"Aspartic Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001224","descriptor_name":"Aspartic Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001224","descriptor_name":"Aspartic Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006168","descriptor_name":"Guinea Pigs","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006168","descriptor_name":"Guinea Pigs","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006168","descriptor_name":"Guinea Pigs","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008322","descriptor_name":"Mammals","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008322","descriptor_name":"Mammals","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008322","descriptor_name":"Mammals","qualifier_ui":"Q000378","qualifier_name":"metabolism","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c01122","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01122","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:36469738","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36469738","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":[],"awards":[{"id":"https://openalex.org/G6966105507","display_name":null,"funder_award_id":"DI-15-21/INI","funder_id":"https://openalex.org/F4320328196","funder_display_name":"Universidad Andr\u00e9s Bello"}],"funders":[{"id":"https://openalex.org/F4320328196","display_name":"Universidad Andr\u00e9s Bello","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1965542498","https://openalex.org/W1967362639","https://openalex.org/W1980337552","https://openalex.org/W1993383767","https://openalex.org/W2001992796","https://openalex.org/W2004226047","https://openalex.org/W2006882996","https://openalex.org/W2018813359","https://openalex.org/W2019555480","https://openalex.org/W2026172453","https://openalex.org/W2035460800","https://openalex.org/W2041820677","https://openalex.org/W2060079863","https://openalex.org/W2061170330","https://openalex.org/W2074224206","https://openalex.org/W2080051364","https://openalex.org/W2080885412","https://openalex.org/W2085376942","https://openalex.org/W2092157292","https://openalex.org/W2093221728","https://openalex.org/W2099190231","https://openalex.org/W2106140689","https://openalex.org/W2109154308","https://openalex.org/W2110043143","https://openalex.org/W2129098465","https://openalex.org/W2130479394","https://openalex.org/W2131210070","https://openalex.org/W2132262459","https://openalex.org/W2136646019","https://openalex.org/W2150981663","https://openalex.org/W2164520862","https://openalex.org/W2193504044","https://openalex.org/W2235314385","https://openalex.org/W2325879311","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2511523112","https://openalex.org/W2747476912","https://openalex.org/W2891242892","https://openalex.org/W2938588096","https://openalex.org/W2948068830","https://openalex.org/W2976884213","https://openalex.org/W3023012710","https://openalex.org/W3048741892","https://openalex.org/W3110919850","https://openalex.org/W3164501387","https://openalex.org/W3164598488","https://openalex.org/W3170714583","https://openalex.org/W4205860673","https://openalex.org/W4213226315","https://openalex.org/W4237987062","https://openalex.org/W4283033904","https://openalex.org/W4291594859"],"related_works":["https://openalex.org/W1978551494","https://openalex.org/W4288036568","https://openalex.org/W2067575045","https://openalex.org/W2363192542","https://openalex.org/W1966156975","https://openalex.org/W2894620275","https://openalex.org/W1981647584","https://openalex.org/W1975913540","https://openalex.org/W2143187437","https://openalex.org/W2166676486"],"abstract_inverted_index":{"The":[0,121,193],"l-asparaginase":[1,112],"(l-ASNase)":[2],"enzyme":[3,95],"catalyzes":[4],"the":[5,8,19,28,66,106,128,136,152,158,162,166,171,175,180,189,202,212,217,224,236,252,259,263],"conversion":[6,137],"of":[7,27,30,68,75,89,119,139,157,165,182,188,205,227,241,255,262],"non-essential":[9],"amino":[10],"acid":[11,15,143],"l-asparagine":[12,140],"into":[13,141],"l-aspartic":[14,142],"and":[16,54,155,186],"ammonia.":[17],"Importantly,":[18],"l-ASNases":[20,69],"are":[21],"used":[22],"as":[23],"a":[24,93,183],"key":[25],"part":[26],"treatment":[29],"acute":[31],"lymphoblastic":[32],"leukemia":[33],"(ALL);":[34],"however,":[35],"despite":[36],"their":[37,47],"benefits,":[38],"they":[39,45],"trigger":[40],"severe":[41],"side":[42,63],"effects":[43,64],"because":[44,96],"have":[46],"origin":[48,91],"in":[49,145,209,216],"bacterial":[50,76,101],"species":[51],"(<i>Escherichia":[52],"coli</i>":[53],"<i>Erwinia":[55],"chrysanthemi</i>).":[56],"Therefore,":[57],"one":[58],"way":[59,237],"to":[60,73,126,179,257],"solve":[61],"these":[62],"is":[65,92,161,197,208],"use":[67],"with":[70,100,211],"characteristics":[71],"similar":[72],"those":[74],"types,":[77],"but":[78],"from":[79,115,130,223],"different":[80],"sources.":[81],"In":[82,103,168],"this":[83,104,169],"sense,":[84],"<i>Cavia":[85],"porcellus</i>":[86,111],"l-ASNase":[87],"(CpA)":[88],"mammalian":[90],"promising":[94],"it":[97,132],"possesses":[98],"similarities":[99],"species.":[102],"work,":[105],"hydrolysis":[107],"reaction":[108],"for":[109],"<i>C.":[110],"was":[113,124,133,149],"studied":[114],"an":[116],"atomistic":[117],"point":[118],"view.":[120],"QM/MM":[122],"methodology":[123],"employed":[125],"describe":[127],"reaction,":[129],"which":[131,207],"found":[134],"that":[135,151,247],"mechanism":[138],"occurs":[144],"four":[146],"steps.":[147],"It":[148],"identified":[150],"nucleophilic":[153],"attack":[154],"release":[156,187],"ammonia":[159],"group":[160,191],"rate-limiting":[163],"step":[164],"reaction.":[167],"step,":[170],"nucleophile":[172],"(Thr<sub>19</sub>)":[173],"attacks":[174],"substrate":[176],"(ASN)":[177],"leading":[178],"formation":[181],"covalent":[184],"intermediate":[185],"leaving":[190],"(ammonia).":[192],"calculated":[194],"energy":[195],"barrier":[196],"18.9":[198],"kcal":[199,220],"mol<sup>-1</sup>,":[200],"at":[201],"M06-2X+D3(0)/6-311+G(2d,2p)//CHARMM36":[203],"level":[204],"theory,":[206],"agreement":[210],"kinetic":[213],"data":[214],"available":[215],"literature,":[218],"15.9":[219],"mol<sup>-1</sup>":[221],"(derived":[222],"<i>k</i><sub>cat</sub>":[225],"value":[226],"38.6":[228],"s<sup>-1</sup>).":[229],"These":[230],"catalytic":[231,260],"aspects":[232],"will":[233],"hopefully":[234],"pave":[235],"toward":[238],"enhanced":[239],"forms":[240],"CpA.":[242],"Finally,":[243],"our":[244],"work":[245],"emphasizes":[246],"computational":[248],"calculations":[249],"may":[250],"enhance":[251],"rational":[253],"design":[254],"mutations":[256],"improve":[258],"properties":[261],"CpA":[264],"enzyme.":[265]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2022-12-17T00:00:00"}
