{"id":"https://openalex.org/W6930458433","doi":"https://doi.org/10.5281/zenodo.14776129","title":"SI Data for \"Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics based Mining Minima Algorithm\"","display_name":"SI Data for \"Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics based Mining Minima Algorithm\"","publication_year":2025,"publication_date":"2025-01-31","ids":{"openalex":"https://openalex.org/W6930458433","doi":"https://doi.org/10.5281/zenodo.14776129"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.14776129","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.14776129","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.14776129","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Schlinsog, Megan","orcid":"https://orcid.org/0009-0005-7657-6561"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Schlinsog, Megan","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0009-0005-7657-6561","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Sattasathuchana, Tosaporn","orcid":"https://orcid.org/0000-0001-8135-5011"},"institutions":[{"id":"https://openalex.org/I117965899","display_name":"University of Hawai\u02bbi at M\u0101noa","ror":"https://ror.org/01wspgy28","country_code":"US","type":"education","lineage":["https://openalex.org/I117965899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sattasathuchana, Tosaporn","raw_affiliation_strings":["University of Hawai\u02bbi at M\u0101noa"],"raw_orcid":"https://orcid.org/0000-0001-8135-5011","affiliations":[{"raw_affiliation_string":"University of Hawai\u02bbi at M\u0101noa","institution_ids":["https://openalex.org/I117965899"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Xu, Peng","orcid":"https://orcid.org/0000-0002-7762-8934"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]},{"id":"https://openalex.org/I2802789608","display_name":"Ames National Laboratory","ror":"https://ror.org/041m9xr71","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I173911158","https://openalex.org/I2802789608","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xu, Peng","raw_affiliation_strings":["Iowa State University","Ames National Laboratory"],"raw_orcid":"https://orcid.org/0000-0002-7762-8934","affiliations":[{"raw_affiliation_string":"Iowa State University","institution_ids":["https://openalex.org/I173911158"]},{"raw_affiliation_string":"Ames National Laboratory","institution_ids":["https://openalex.org/I2802789608"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Guidez, Emilie","orcid":"https://orcid.org/0000-0003-1961-0469"},"institutions":[{"id":"https://openalex.org/I921990950","display_name":"University of Colorado Denver","ror":"https://ror.org/02hh7en24","country_code":"US","type":"education","lineage":["https://openalex.org/I921990950"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Guidez, Emilie","raw_affiliation_strings":["University of Colorado Denver"],"raw_orcid":"https://orcid.org/0000-0003-1961-0469","affiliations":[{"raw_affiliation_string":"University of Colorado Denver","institution_ids":["https://openalex.org/I921990950"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Michael, Gilson","orcid":"https://orcid.org/0000-0002-3375-1738"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Michael, Gilson","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-3375-1738","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Michael, Potter","orcid":"https://orcid.org/0009-0000-1757-6047"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Michael, Potter","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0009-0000-1757-6047","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Gordon, Mark","orcid":"https://orcid.org/0000-0001-6893-553X"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]},{"id":"https://openalex.org/I2802789608","display_name":"Ames National Laboratory","ror":"https://ror.org/041m9xr71","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I173911158","https://openalex.org/I2802789608","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gordon, Mark","raw_affiliation_strings":["Iowa State University","Ames National Laboratory"],"raw_orcid":"https://orcid.org/0000-0001-6893-553X","affiliations":[{"raw_affiliation_string":"Iowa State University","institution_ids":["https://openalex.org/I173911158"]},{"raw_affiliation_string":"Ames National Laboratory","institution_ids":["https://openalex.org/I2802789608"]}]},{"author_position":"last","author":{"id":null,"display_name":"Webb, Simon","orcid":"https://orcid.org/0000-0002-7129-6553"},"institutions":[{"id":"https://openalex.org/I4210148837","display_name":"VeraChem (United States)","ror":"https://ror.org/047gmeb26","country_code":"US","type":"company","lineage":["https://openalex.org/I4210148837"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Webb, Simon","raw_affiliation_strings":["VeraChem (United States)"],"raw_orcid":"https://orcid.org/0000-0002-7129-6553","affiliations":[{"raw_affiliation_string":"VeraChem (United States)","institution_ids":["https://openalex.org/I4210148837"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":true,"primary_topic":{"id":"https://openalex.org/T10261","display_name":"Genetic Associations and Epidemiology","score":0.10939999669790268,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10261","display_name":"Genetic Associations and Epidemiology","score":0.10939999669790268,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10733","display_name":"Wheat and Barley Genetics and Pathology","score":0.08489999920129776,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11468","display_name":"Genetic Mapping and Diversity in Plants and Animals","score":0.07419999688863754,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/maxima-and-minima","display_name":"Maxima and minima","score":0.8176000118255615},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4846000075340271},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.38580000400543213},{"id":"https://openalex.org/keywords/quantum-statistical-mechanics","display_name":"Quantum statistical mechanics","score":0.3783000111579895},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.34060001373291016},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.3172999918460846}],"concepts":[{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.8176000118255615},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.597599983215332},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4846000075340271},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.45559999346733093},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.38580000400543213},{"id":"https://openalex.org/C34829970","wikidata":"https://www.wikidata.org/wiki/Q845260","display_name":"Quantum statistical mechanics","level":3,"score":0.3783000111579895},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.34060001373291016},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3359000086784363},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.3172999918460846},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3057999908924103},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.29420000314712524},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.28349998593330383},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2676999866962433},{"id":"https://openalex.org/C2778926657","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum system","level":3,"score":0.2671999931335449},{"id":"https://openalex.org/C194975256","wikidata":"https://www.wikidata.org/wiki/Q7269039","display_name":"Quantum dissipation","level":3,"score":0.26269999146461487},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.25780001282691956},{"id":"https://openalex.org/C28855332","wikidata":"https://www.wikidata.org/wiki/Q198099","display_name":"Quantization (signal processing)","level":2,"score":0.2515000104904175},{"id":"https://openalex.org/C99874945","wikidata":"https://www.wikidata.org/wiki/Q188715","display_name":"Statistical mechanics","level":2,"score":0.25029999017715454}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5281/zenodo.14776129","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.14776129","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"}],"best_oa_location":{"id":"doi:10.5281/zenodo.14776129","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.14776129","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Contains":[0],"the":[1,6],"raw":[2],"data/calculations":[3],"presented":[4],"in":[5],"paper":[7],"\"Computation":[8],"of":[9],"Protein-Ligand":[10],"Binding":[11],"Free":[12],"Energies":[13],"with":[14],"a":[15],"Quantum":[16],"Mechanics":[17],"based":[18],"Mining":[19],"Minima":[20],"Algorithm\"":[21]},"counts_by_year":[],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}