{"id":"https://openalex.org/W3145426923","doi":"https://doi.org/10.3390/sym13040601","title":"Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs","display_name":"Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs","publication_year":2021,"publication_date":"2021-04-03","ids":{"openalex":"https://openalex.org/W3145426923","doi":"https://doi.org/10.3390/sym13040601","mag":"3145426923"},"language":"en","primary_location":{"id":"doi:10.3390/sym13040601","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym13040601","pdf_url":"https://www.mdpi.com/2073-8994/13/4/601/pdf?version=1617940197","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/13/4/601/pdf?version=1617940197","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016782832","display_name":"Elena Molteni","orcid":"https://orcid.org/0000-0002-0153-5491"},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]},{"id":"https://openalex.org/I4210130123","display_name":"European Theoretical Spectroscopy Facility","ror":"https://ror.org/0390vgx68","country_code":"BE","type":"facility","lineage":["https://openalex.org/I4210130123"]}],"countries":["BE","IT"],"is_corresponding":true,"raw_author_name":"Elena Molteni","raw_affiliation_strings":["Department of Physics, Universit\u00e0 degli Studi di Milano, via Celoria 16, 20133 Milano, Italy","European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu</uri>)","European Theoretical Spectroscopy Facility (ETSF, www.etsf.eu)"],"affiliations":[{"raw_affiliation_string":"Department of Physics, Universit\u00e0 degli Studi di Milano, via Celoria 16, 20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]},{"raw_affiliation_string":"European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu</uri>)","institution_ids":["https://openalex.org/I4210130123"]},{"raw_affiliation_string":"European Theoretical Spectroscopy Facility (ETSF, www.etsf.eu)","institution_ids":["https://openalex.org/I4210130123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086476643","display_name":"Giovanni Onida","orcid":"https://orcid.org/0000-0001-9532-5083"},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]},{"id":"https://openalex.org/I4210130123","display_name":"European Theoretical Spectroscopy Facility","ror":"https://ror.org/0390vgx68","country_code":"BE","type":"facility","lineage":["https://openalex.org/I4210130123"]}],"countries":["BE","IT"],"is_corresponding":false,"raw_author_name":"Giovanni Onida","raw_affiliation_strings":["Department of Physics, Universit\u00e0 degli Studi di Milano, via Celoria 16, 20133 Milano, Italy","European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu</uri>)","European Theoretical Spectroscopy Facility (ETSF, www.etsf.eu)"],"affiliations":[{"raw_affiliation_string":"Department of Physics, Universit\u00e0 degli Studi di Milano, via Celoria 16, 20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]},{"raw_affiliation_string":"European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu</uri>)","institution_ids":["https://openalex.org/I4210130123"]},{"raw_affiliation_string":"European Theoretical Spectroscopy Facility (ETSF, www.etsf.eu)","institution_ids":["https://openalex.org/I4210130123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012889925","display_name":"Matteo Ceccarelli","orcid":"https://orcid.org/0000-0003-4272-902X"},"institutions":[{"id":"https://openalex.org/I172446870","display_name":"University of Cagliari","ror":"https://ror.org/003109y17","country_code":"IT","type":"education","lineage":["https://openalex.org/I172446870"]},{"id":"https://openalex.org/I4210129778","display_name":"Istituto Nazionale di Fisica Nucleare, Sezione di Cagliari","ror":"https://ror.org/03paz5966","country_code":"IT","type":"facility","lineage":["https://openalex.org/I160013858","https://openalex.org/I4210129778"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Matteo Ceccarelli","raw_affiliation_strings":["CNR-IOM SLACS Cagliari, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","Department of Physics, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy"],"affiliations":[{"raw_affiliation_string":"CNR-IOM SLACS Cagliari, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","institution_ids":["https://openalex.org/I4210129778","https://openalex.org/I172446870"]},{"raw_affiliation_string":"Department of Physics, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","institution_ids":["https://openalex.org/I4210129778","https://openalex.org/I172446870"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046372627","display_name":"Giancarlo Cappellini","orcid":"https://orcid.org/0000-0001-9746-3025"},"institutions":[{"id":"https://openalex.org/I172446870","display_name":"University of Cagliari","ror":"https://ror.org/003109y17","country_code":"IT","type":"education","lineage":["https://openalex.org/I172446870"]},{"id":"https://openalex.org/I4210129778","display_name":"Istituto Nazionale di Fisica Nucleare, Sezione di Cagliari","ror":"https://ror.org/03paz5966","country_code":"IT","type":"facility","lineage":["https://openalex.org/I160013858","https://openalex.org/I4210129778"]},{"id":"https://openalex.org/I4210130123","display_name":"European Theoretical Spectroscopy Facility","ror":"https://ror.org/0390vgx68","country_code":"BE","type":"facility","lineage":["https://openalex.org/I4210130123"]}],"countries":["BE","IT"],"is_corresponding":false,"raw_author_name":"Giancarlo Cappellini","raw_affiliation_strings":["CNR-IOM SLACS Cagliari, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","Department of Physics, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu</uri>)","European Theoretical Spectroscopy Facility (ETSF, www.etsf.eu)"],"affiliations":[{"raw_affiliation_string":"CNR-IOM SLACS Cagliari, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","institution_ids":["https://openalex.org/I4210129778","https://openalex.org/I172446870"]},{"raw_affiliation_string":"Department of Physics, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy","institution_ids":["https://openalex.org/I4210129778","https://openalex.org/I172446870"]},{"raw_affiliation_string":"European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu</uri>)","institution_ids":["https://openalex.org/I4210130123"]},{"raw_affiliation_string":"European Theoretical Spectroscopy Facility (ETSF, www.etsf.eu)","institution_ids":["https://openalex.org/I4210130123"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5016782832"],"corresponding_institution_ids":["https://openalex.org/I189158943","https://openalex.org/I4210130123"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":0.34,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.528906,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"13","issue":"4","first_page":"601","last_page":"601"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9937999844551086,"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9937000274658203,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.53243488073349},{"id":"https://openalex.org/keywords/enantiomer","display_name":"Enantiomer","score":0.523627758026123},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4860156178474426},{"id":"https://openalex.org/keywords/circular-dichroism","display_name":"Circular dichroism","score":0.47349366545677185},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4209361672401428},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.41605454683303833},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.41030049324035645},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.39733949303627014},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3269193470478058},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.18244117498397827},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.14347481727600098},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12368538975715637},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09977701306343079}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.53243488073349},{"id":"https://openalex.org/C486523","wikidata":"https://www.wikidata.org/wiki/Q494483","display_name":"Enantiomer","level":2,"score":0.523627758026123},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4860156178474426},{"id":"https://openalex.org/C133571119","wikidata":"https://www.wikidata.org/wiki/Q899102","display_name":"Circular dichroism","level":2,"score":0.47349366545677185},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4209361672401428},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.41605454683303833},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.41030049324035645},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.39733949303627014},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3269193470478058},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.18244117498397827},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.14347481727600098},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12368538975715637},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09977701306343079}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.3390/sym13040601","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym13040601","pdf_url":"https://www.mdpi.com/2073-8994/13/4/601/pdf?version=1617940197","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},{"id":"pmh:oai:air.unimi.it:2434/831526","is_oa":true,"landing_page_url":"http://hdl.handle.net/2434/831526","pdf_url":null,"source":{"id":"https://openalex.org/S4306400516","display_name":"Archivio Istituzionale della Ricerca (Universita Degli Studi Di Milano)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I189158943","host_organization_name":"University of Milan","host_organization_lineage":["https://openalex.org/I189158943"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:9190fc55298a443a8f7b9821f5b65fe8","is_oa":true,"landing_page_url":"https://doaj.org/article/9190fc55298a443a8f7b9821f5b65fe8","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry, Vol 13, Iss 4, p 601 (2021)","raw_type":"article"},{"id":"pmh:oai:iris.unica.it:11584/312680","is_oa":true,"landing_page_url":"http://hdl.handle.net/11584/312680","pdf_url":null,"source":{"id":"https://openalex.org/S4377196293","display_name":"UNICA IRIS Institutional Research Information System (University of Cagliari)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I172446870","host_organization_name":"University of Cagliari","host_organization_lineage":["https://openalex.org/I172446870"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:mdpi.com:/2073-8994/13/4/601/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/sym13040601","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/sym13040601","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym13040601","pdf_url":"https://www.mdpi.com/2073-8994/13/4/601/pdf?version=1617940197","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.6899999976158142}],"awards":[{"id":"https://openalex.org/G7380683395","display_name":null,"funder_award_id":"Project \u201cPRID 2015\u201d","funder_id":"https://openalex.org/F4320315324","funder_display_name":"Fondazione di Sardegna"}],"funders":[{"id":"https://openalex.org/F4320315324","display_name":"Fondazione di Sardegna","ror":"https://ror.org/02sryfh37"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3145426923.pdf","grobid_xml":"https://content.openalex.org/works/W3145426923.grobid-xml"},"referenced_works_count":48,"referenced_works":["https://openalex.org/W1611721426","https://openalex.org/W1768032859","https://openalex.org/W1978152608","https://openalex.org/W1989060947","https://openalex.org/W2001493497","https://openalex.org/W2015183186","https://openalex.org/W2026907619","https://openalex.org/W2030976617","https://openalex.org/W2045596260","https://openalex.org/W2048312328","https://openalex.org/W2066564017","https://openalex.org/W2068735589","https://openalex.org/W2069034233","https://openalex.org/W2077379867","https://openalex.org/W2079778951","https://openalex.org/W2087773092","https://openalex.org/W2091219913","https://openalex.org/W2104757784","https://openalex.org/W2118457378","https://openalex.org/W2132019100","https://openalex.org/W2144739635","https://openalex.org/W2144770641","https://openalex.org/W2229960115","https://openalex.org/W2230728100","https://openalex.org/W2314143993","https://openalex.org/W2332280770","https://openalex.org/W2333422907","https://openalex.org/W2339819000","https://openalex.org/W2463855494","https://openalex.org/W2464515107","https://openalex.org/W2509873860","https://openalex.org/W2594169038","https://openalex.org/W2739130121","https://openalex.org/W2757803490","https://openalex.org/W2791622314","https://openalex.org/W2901018537","https://openalex.org/W2903071646","https://openalex.org/W2903562424","https://openalex.org/W2914218443","https://openalex.org/W2942994084","https://openalex.org/W2974949722","https://openalex.org/W2991574658","https://openalex.org/W3015445113","https://openalex.org/W3101095095","https://openalex.org/W3113287811","https://openalex.org/W4211229119","https://openalex.org/W4236913789","https://openalex.org/W6689434359"],"related_works":["https://openalex.org/W2039718172","https://openalex.org/W1965258908","https://openalex.org/W2131852167","https://openalex.org/W2142712358","https://openalex.org/W2001693313","https://openalex.org/W2951355420","https://openalex.org/W2073221606","https://openalex.org/W2487473869","https://openalex.org/W2082336286","https://openalex.org/W2115372149"],"abstract_inverted_index":{"The":[0,58,193],"ability":[1,59],"to":[2,31,60,64,81,103,151,161,204],"accurately":[3],"measure":[4],"or":[5,217],"predict":[6],"several":[7],"physicochemical":[8],"properties":[9,109],"of":[10,23,46,113,128,139,184,195,201],"molecules":[11,117,209],"which":[12],"play":[13],"a":[14,40,78,145],"role":[15],"as":[16,126,137,144],"active":[17,149],"substances":[18],"in":[19,29,35,43,110,159,211,218],"drugs":[20],"can":[21,50,69],"be":[22,71,200],"strategic":[24],"importance":[25,203],"for":[26,100,118,189,214],"pharmacological":[27,53],"applications,":[28],"addition":[30,160],"its":[32],"possible":[33],"interest":[34],"fundamental":[36,116,202],"research.":[37],"Chirality":[38],"is":[39],"relevant":[41,147],"feature":[42],"the":[44,106,111,156,179,190,196],"characterization":[45],"drug":[47,219],"molecules:":[48],"enantiomers":[49],"show":[51],"different":[52],"activity":[54],"and":[55,63,121,135,142,181,186],"adverse":[56],"effects.":[57],"separate":[61],"stereoisomers":[62],"assign":[65],"their":[66,162,168],"absolute":[67],"configuration":[68],"thus":[70],"crucial.":[72],"Circular":[73],"dichroism":[74],"(CD)":[75],"spectra":[76,170,188],"are":[77],"useful":[79],"tool":[80],"distinguish":[82],"between":[83],"enantiomers.":[84],"In":[85],"this":[86],"work":[87],"we":[88,166],"apply":[89],"an":[90,96],"in-house":[91],"developed":[92],"code,":[93],"based":[94],"on":[95,208],"efficient":[97],"DFT":[98],"approach":[99],"circular":[101],"dichroism,":[102],"fully":[104],"characterize":[105],"molecular":[107],"optical":[108,163],"case":[112],"few":[114],"selected":[115],"current":[119],"medical":[120],"pharmaceutical":[122],"research,":[123],"namely":[124],"avibactam,":[125],"representative":[127],"non":[129],"\u03b2-lactam":[130,140],"inhibitors,":[131],"two":[132],"cephems":[133],"(cefepime":[134],"cefoxitin),":[136],"examples":[138],"antibiotics,":[141],"idelalisib,":[143],"recent":[146],"anticancer":[148],"substance":[150],"treat":[152],"major":[153],"leukemias.":[154],"For":[155],"above":[157],"molecules,":[158],"absorption":[164,185],"spectra,":[165],"calculate":[167],"CD":[169,187],"within":[171],"state-of-the-art":[172],"computational":[173],"techniques.":[174],"We":[175],"then":[176],"investigate":[177],"both":[178],"conformational":[180],"chemical":[182],"sensitivity":[183],"chosen":[191],"molecules.":[192],"outcomes":[194],"present":[197],"research":[198],"could":[199],"gain":[205],"additional":[206],"information":[207],"involved":[210],"therapeutic":[212],"protocols":[213],"severe":[215],"diseases":[216],"design.":[220]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
