{"id":"https://openalex.org/W1969501510","doi":"https://doi.org/10.1021/ci400178h","title":"Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration","display_name":"Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration","publication_year":2013,"publication_date":"2013-07-08","ids":{"openalex":"https://openalex.org/W1969501510","doi":"https://doi.org/10.1021/ci400178h","mag":"1969501510","pmid":"https://pubmed.ncbi.nlm.nih.gov/23834278"},"language":"en","primary_location":{"id":"doi:10.1021/ci400178h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400178h","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":true,"oa_status":"green","oa_url":"http://hdl.handle.net/11336/4381","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5050242318","display_name":"Rodrigo D. Tosso","orcid":"https://orcid.org/0000-0003-0798-2003"},"institutions":[{"id":"https://openalex.org/I73822459","display_name":"National University of San Luis","ror":"https://ror.org/00mczdx43","country_code":"AR","type":"education","lineage":["https://openalex.org/I73822459"]}],"countries":["AR"],"is_corresponding":true,"raw_author_name":"Rodrigo D. Tosso","raw_affiliation_strings":["Departamento de Qu\u00edmica, Facultad de Qu\u00edmica, Bioqu\u00edmica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700 San Luis, Argentina","Departamento de Quimica, Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700 San Luis, Argentina"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Facultad de Qu\u00edmica, Bioqu\u00edmica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700 San Luis, Argentina","institution_ids":["https://openalex.org/I73822459"]},{"raw_affiliation_string":"Departamento de Quimica, Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700 San Luis, Argentina","institution_ids":["https://openalex.org/I73822459"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054812008","display_name":"Sebasti\u00e1n A. And\u00fajar","orcid":"https://orcid.org/0000-0001-5879-4737"},"institutions":[{"id":"https://openalex.org/I73822459","display_name":"National University of San Luis","ror":"https://ror.org/00mczdx43","country_code":"AR","type":"education","lineage":["https://openalex.org/I73822459"]},{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"funder","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Sebastian A. Andujar","raw_affiliation_strings":["IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina"],"affiliations":[{"raw_affiliation_string":"IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina","institution_ids":["https://openalex.org/I73822459","https://openalex.org/I151201029"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061502936","display_name":"Lucas Guti\u00e9rrez","orcid":"https://orcid.org/0000-0003-2776-517X"},"institutions":[{"id":"https://openalex.org/I73822459","display_name":"National University of San Luis","ror":"https://ror.org/00mczdx43","country_code":"AR","type":"education","lineage":["https://openalex.org/I73822459"]},{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"funder","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Lucas Gutierrez","raw_affiliation_strings":["IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina"],"affiliations":[{"raw_affiliation_string":"IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina","institution_ids":["https://openalex.org/I73822459","https://openalex.org/I151201029"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033669739","display_name":"Emilio Angelina","orcid":"https://orcid.org/0000-0002-6218-2765"},"institutions":[{"id":"https://openalex.org/I3017690349","display_name":"National University of the Northeast","ror":"https://ror.org/057ecva72","country_code":"AR","type":"education","lineage":["https://openalex.org/I3017690349"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Emilio Angelina","raw_affiliation_strings":["Laboratorio de Estructura Molecular y Propiedades, \u00c1rea de Qu\u00edmica F\u00edsica, Departamento de Qu\u00edmica, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad 5460, (3400) Corrientes, Argentina"],"affiliations":[{"raw_affiliation_string":"Laboratorio de Estructura Molecular y Propiedades, \u00c1rea de Qu\u00edmica F\u00edsica, Departamento de Qu\u00edmica, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad 5460, (3400) Corrientes, Argentina","institution_ids":["https://openalex.org/I3017690349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066788057","display_name":"Ricaurte Rodr\u00edguez","orcid":"https://orcid.org/0000-0002-7186-0150"},"institutions":[{"id":"https://openalex.org/I36243813","display_name":"Universidad Nacional de Colombia","ror":"https://ror.org/059yx9a68","country_code":"CO","type":"education","lineage":["https://openalex.org/I36243813"]}],"countries":["CO"],"is_corresponding":false,"raw_author_name":"Ricaurte Rodr\u00edguez","raw_affiliation_strings":["Departamento de Qu\u00edmica, Universidad Nacional de Colombia, Ciudad Universitaria, Carrera 30, No. 45-03. Bogot\u00e1, Colombia"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Universidad Nacional de Colombia, Ciudad Universitaria, Carrera 30, No. 45-03. Bogot\u00e1, Colombia","institution_ids":["https://openalex.org/I36243813"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012073884","display_name":"Manuel Nogueras","orcid":"https://orcid.org/0000-0001-5976-0387"},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Manuel Nogueras","raw_affiliation_strings":["Departamento de Qu\u00edmica Inorg\u00e1nica y Org\u00e1nica, Universidad de Ja\u00e9n, 23071 Ja\u00e9n, Espa\u00f1a"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Inorg\u00e1nica y Org\u00e1nica, Universidad de Ja\u00e9n, 23071 Ja\u00e9n, Espa\u00f1a","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071008911","display_name":"H\u00e9ctor A. Baldoni","orcid":"https://orcid.org/0000-0003-2688-1697"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"H\u00e9ctor Baldoni","raw_affiliation_strings":["Departamento de Qu\u00edmica, Facultad de Qu\u00edmica, Bioqu\u00edmica y Farmacia, and"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Facultad de Qu\u00edmica, Bioqu\u00edmica y Farmacia, and","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022310035","display_name":"Fernando D. Suvire","orcid":"https://orcid.org/0000-0002-6080-7346"},"institutions":[{"id":"https://openalex.org/I73822459","display_name":"National University of San Luis","ror":"https://ror.org/00mczdx43","country_code":"AR","type":"education","lineage":["https://openalex.org/I73822459"]},{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"funder","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Fernando D. Suvire","raw_affiliation_strings":["IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina"],"affiliations":[{"raw_affiliation_string":"IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina","institution_ids":["https://openalex.org/I73822459","https://openalex.org/I151201029"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089977052","display_name":"Justo Cobo","orcid":"https://orcid.org/0000-0001-9184-2390"},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Justo Cobo","raw_affiliation_strings":["Departamento de Qu\u00edmica Inorg\u00e1nica y Org\u00e1nica, Universidad de Ja\u00e9n, 23071 Ja\u00e9n, Espa\u00f1a"],"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Inorg\u00e1nica y Org\u00e1nica, Universidad de Ja\u00e9n, 23071 Ja\u00e9n, Espa\u00f1a","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018618382","display_name":"Ricardo D. Enriz","orcid":"https://orcid.org/0000-0002-4846-9452"},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"funder","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I73822459","display_name":"National University of San Luis","ror":"https://ror.org/00mczdx43","country_code":"AR","type":"education","lineage":["https://openalex.org/I73822459"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Ricardo D. Enriz","raw_affiliation_strings":["IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina"],"affiliations":[{"raw_affiliation_string":"IMIBIO-CONICET, Universidad Nacional de San Luis, Chacabuco 917, (5700) San Luis, Argentina","institution_ids":["https://openalex.org/I73822459","https://openalex.org/I151201029"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5050242318"],"corresponding_institution_ids":["https://openalex.org/I73822459"],"apc_list":null,"apc_paid":null,"fwci":2.5133,"has_fulltext":false,"cited_by_count":63,"citation_normalized_percentile":{"value":0.8949117,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"53","issue":"8","first_page":"2018","last_page":"2032"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10163","display_name":"Metal complexes synthesis and properties","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T10163","display_name":"Metal complexes synthesis and properties","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9872000217437744,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9825000166893005,"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/dihydrofolate-reductase","display_name":"Dihydrofolate reductase","score":0.7652786374092102},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7593587636947632},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5646874308586121},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5298471450805664},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.5055105686187744},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.5052815079689026},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4833230972290039},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.46043601632118225},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4492897689342499},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.44061076641082764},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23221933841705322},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2231060266494751},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.17455726861953735},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14576882123947144},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.06976553797721863}],"concepts":[{"id":"https://openalex.org/C2781320022","wikidata":"https://www.wikidata.org/wiki/Q417149","display_name":"Dihydrofolate reductase","level":3,"score":0.7652786374092102},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7593587636947632},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5646874308586121},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5298471450805664},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.5055105686187744},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.5052815079689026},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4833230972290039},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.46043601632118225},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4492897689342499},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.44061076641082764},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23221933841705322},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2231060266494751},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.17455726861953735},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14576882123947144},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.06976553797721863},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","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":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci400178h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400178h","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:23834278","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23834278","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:ri.conicet.gov.ar:11336/4381","is_oa":true,"landing_page_url":"http://hdl.handle.net/11336/4381","pdf_url":null,"source":{"id":"https://openalex.org/S4306402455","display_name":"CONICET Digital (CONICET)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210148385","host_organization_name":"Biomedicine Research Institute of Buenos Aires - CONICET - Partner Institute of the Max Planck Society","host_organization_lineage":["https://openalex.org/I4210148385"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:ri.conicet.gov.ar:11336/4381","is_oa":true,"landing_page_url":"http://hdl.handle.net/11336/4381","pdf_url":null,"source":{"id":"https://openalex.org/S4306402455","display_name":"CONICET Digital (CONICET)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210148385","host_organization_name":"Biomedicine Research Institute of Buenos Aires - CONICET - Partner Institute of the Max Planck Society","host_organization_lineage":["https://openalex.org/I4210148385"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"score":0.550000011920929,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":85,"referenced_works":["https://openalex.org/W191025885","https://openalex.org/W1119893438","https://openalex.org/W1479875244","https://openalex.org/W1491824558","https://openalex.org/W1527359370","https://openalex.org/W1548233359","https://openalex.org/W1573009101","https://openalex.org/W1573233356","https://openalex.org/W1599809449","https://openalex.org/W1818833536","https://openalex.org/W1963841012","https://openalex.org/W1969169061","https://openalex.org/W1970578051","https://openalex.org/W1975580333","https://openalex.org/W1976499671","https://openalex.org/W1976960897","https://openalex.org/W1977031930","https://openalex.org/W1981021420","https://openalex.org/W1982816201","https://openalex.org/W1988636074","https://openalex.org/W1989562229","https://openalex.org/W1990308195","https://openalex.org/W1996911582","https://openalex.org/W2000024627","https://openalex.org/W2000825058","https://openalex.org/W2002004665","https://openalex.org/W2002522774","https://openalex.org/W2002810554","https://openalex.org/W2004014978","https://openalex.org/W2009108438","https://openalex.org/W2017072211","https://openalex.org/W2019060990","https://openalex.org/W2019946007","https://openalex.org/W2022200703","https://openalex.org/W2028359838","https://openalex.org/W2030113432","https://openalex.org/W2035687084","https://openalex.org/W2043429268","https://openalex.org/W2043672534","https://openalex.org/W2043886072","https://openalex.org/W2050732556","https://openalex.org/W2053759741","https://openalex.org/W2055025009","https://openalex.org/W2058678391","https://openalex.org/W2059231550","https://openalex.org/W2060463809","https://openalex.org/W2060952378","https://openalex.org/W2067174909","https://openalex.org/W2070781226","https://openalex.org/W2070867384","https://openalex.org/W2075662710","https://openalex.org/W2078104068","https://openalex.org/W2082928890","https://openalex.org/W2083209761","https://openalex.org/W2084650440","https://openalex.org/W2085672513","https://openalex.org/W2090084283","https://openalex.org/W2096506888","https://openalex.org/W2103945336","https://openalex.org/W2107281419","https://openalex.org/W2118049440","https://openalex.org/W2123768693","https://openalex.org/W2129153475","https://openalex.org/W2129386377","https://openalex.org/W2130497867","https://openalex.org/W2132629607","https://openalex.org/W2133975088","https://openalex.org/W2136241503","https://openalex.org/W2144775933","https://openalex.org/W2146642815","https://openalex.org/W2146783323","https://openalex.org/W2156669671","https://openalex.org/W2158292139","https://openalex.org/W2160621240","https://openalex.org/W2171333393","https://openalex.org/W2312188826","https://openalex.org/W2326745462","https://openalex.org/W2330265572","https://openalex.org/W2331320446","https://openalex.org/W2331645161","https://openalex.org/W2400767568","https://openalex.org/W2402625670","https://openalex.org/W2404044892","https://openalex.org/W2483548563","https://openalex.org/W4230809397"],"related_works":["https://openalex.org/W2063930242","https://openalex.org/W2147932467","https://openalex.org/W2593258460","https://openalex.org/W2218040621","https://openalex.org/W2402459422","https://openalex.org/W1968970035","https://openalex.org/W130392379","https://openalex.org/W3143806075","https://openalex.org/W2020333055","https://openalex.org/W2896909607"],"abstract_inverted_index":{"A":[0,67,122],"molecular":[1,14,107],"modeling":[2],"study":[3],"on":[4],"dihydrofolate":[5],"reductase":[6],"(DHFR)":[7],"inhibitors":[8,41,114,161],"was":[9,74,136,153],"carried":[10],"out.":[11],"By":[12],"combining":[13],"dynamics":[15],"simulations":[16],"with":[17,43,139],"semiempirical":[18],"(PM6),":[19],"ab":[20],"initio,":[21],"and":[22,30,64,115,132,157],"density":[23],"functional":[24],"theory":[25,99],"(DFT)":[26],"calculations,":[27],"a":[28,51,92],"simple":[29],"generally":[31],"applicable":[32],"procedure":[33],"to":[34,80,90],"evaluate":[35],"the":[36,44,55,71,97,110,116,144],"binding":[37,56,72,111,126],"energies":[38,127],"of":[39,54,58,100,109,148],"DHFR":[40,117],"interacting":[42],"human":[45],"enzyme":[46],"is":[47],"reported":[48,162],"here,":[49],"providing":[50],"clear":[52],"picture":[53],"interactions":[57,112],"these":[59],"ligands":[60],"from":[61,129],"both":[62],"structural":[63],"energetic":[65],"viewpoints.":[66],"reduced":[68],"model":[69],"for":[70],"pocket":[73],"used.":[75],"This":[76],"approach":[77],"allows":[78],"us":[79],"perform":[81],"more":[82],"accurate":[83],"quantum":[84,98],"mechanical":[85],"calculations":[86,131],"as":[87,89],"well":[88],"obtain":[91],"detailed":[93],"electronic":[94],"analysis":[95],"using":[96],"atoms":[101],"in":[102,120,163],"molecules":[103],"(QTAIM)":[104],"technique.":[105],"Thus,":[106],"aspects":[108],"between":[113,125],"are":[118],"discussed":[119],"detail.":[121],"significant":[123],"correlation":[124,152],"obtained":[128],"DFT":[130],"experimental":[133],"IC\u2085\u2080":[134],"values":[135],"obtained,":[137],"predicting":[138],"an":[140],"acceptable":[141],"qualitative":[142],"accuracy":[143],"potential":[145],"inhibitor":[146],"effect":[147],"nonsynthesized":[149],"compounds.":[150],"Such":[151],"experimentally":[154],"corroborated":[155],"synthesizing":[156],"testing":[158],"two":[159],"new":[160],"this":[164],"paper.":[165]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}