{"id":"https://openalex.org/W4375954896","doi":"https://doi.org/10.1093/nar/gkad349","title":"\u03b1Charges: partial atomic charges for AlphaFold structures in high quality","display_name":"\u03b1Charges: partial atomic charges for AlphaFold structures in high quality","publication_year":2023,"publication_date":"2023-05-09","ids":{"openalex":"https://openalex.org/W4375954896","doi":"https://doi.org/10.1093/nar/gkad349","pmid":"https://pubmed.ncbi.nlm.nih.gov/37158246"},"language":"en","primary_location":{"id":"doi:10.1093/nar/gkad349","is_oa":true,"landing_page_url":"https://doi.org/10.1093/nar/gkad349","pdf_url":"https://academic.oup.com/nar/advance-article-pdf/doi/10.1093/nar/gkad349/50252244/gkad349.pdf","source":{"id":"https://openalex.org/S134668137","display_name":"Nucleic Acids Research","issn_l":"0305-1048","issn":["0305-1048","1362-4954","1362-4962"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nucleic Acids Research","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/nar/advance-article-pdf/doi/10.1093/nar/gkad349/50252244/gkad349.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058084999","display_name":"Ond\u0159ej Schindler","orcid":"https://orcid.org/0000-0002-9047-0334"},"institutions":[{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]},{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Ond\u0159ej Schindler","raw_affiliation_strings":["CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049457524","display_name":"Karel Berka","orcid":"https://orcid.org/0000-0001-9472-2589"},"institutions":[{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Karel Berka","raw_affiliation_strings":["Department of Physical Chemistry, Faculty of Science, Palack\u00fd University Olomouc , 779 00 Olomouc, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Department of Physical Chemistry, Faculty of Science, Palack\u00fd University Olomouc , 779 00 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I70703428"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061485707","display_name":"Alessio Cantara","orcid":"https://orcid.org/0000-0002-3619-6434"},"institutions":[{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]},{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Alessio Cantara","raw_affiliation_strings":["CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008958321","display_name":"Ale\u0161 K\u0159enek","orcid":"https://orcid.org/0000-0002-3395-3196"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]},{"id":"https://openalex.org/I4210155092","display_name":"Czech Academy of Sciences, Institute of Computer Science","ror":"https://ror.org/0496n6574","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210155092"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Ale\u0161 K\u0159enek","raw_affiliation_strings":["Institute of Computer Science, Masaryk University , 602 00 Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Computer Science, Masaryk University , 602 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261","https://openalex.org/I4210155092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092344841","display_name":"Dominik Tich\u00fd","orcid":"https://orcid.org/0000-0001-7266-1789"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Dominik Tich\u00fd","raw_affiliation_strings":["Faculty of Informatics, Masaryk University , 602 00 Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Faculty of Informatics, Masaryk University , 602 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040326443","display_name":"Tom\u00e1\u0161 Ra\u010dek","orcid":"https://orcid.org/0000-0002-0296-2452"},"institutions":[{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]},{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"Tom\u00e1\u0161 Ra\u010dek","raw_affiliation_strings":["CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051424845","display_name":"Radka Svobodov\u00e1 Va\u0159ekov\u00e1","orcid":"https://orcid.org/0000-0002-3840-8760"},"institutions":[{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]},{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Radka Svobodov\u00e1","raw_affiliation_strings":["CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"CEITEC \u2013 Central European Institute of Technology, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University , 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science, Masaryk University, 625 00 Brno, Czech Republic","institution_ids":["https://openalex.org/I21449261"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5040326443"],"corresponding_institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I21449261"],"apc_list":{"value":3630,"currency":"USD","value_usd":3630},"apc_paid":{"value":3630,"currency":"USD","value_usd":3630},"fwci":0.2842,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.4505191,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"51","issue":"W1","first_page":"W11","last_page":"W16"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998000264167786,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9997000098228455,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.788540244102478},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6229448318481445},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.5481640100479126},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.5219111442565918},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4629998803138733},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4126189351081848},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3957538604736328},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3915690779685974},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3646812438964844},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.35995274782180786},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.332697331905365},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.26884862780570984},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.15665054321289062}],"concepts":[{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.788540244102478},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6229448318481445},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.5481640100479126},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.5219111442565918},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4629998803138733},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4126189351081848},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3957538604736328},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3915690779685974},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3646812438964844},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35995274782180786},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.332697331905365},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.26884862780570984},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.15665054321289062},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000295","qualifier_name":"instrumentation","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1093/nar/gkad349","is_oa":true,"landing_page_url":"https://doi.org/10.1093/nar/gkad349","pdf_url":"https://academic.oup.com/nar/advance-article-pdf/doi/10.1093/nar/gkad349/50252244/gkad349.pdf","source":{"id":"https://openalex.org/S134668137","display_name":"Nucleic Acids Research","issn_l":"0305-1048","issn":["0305-1048","1362-4954","1362-4962"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nucleic Acids Research","raw_type":"journal-article"},{"id":"pmid:37158246","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37158246","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":"Nucleic acids research","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10320090","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10320090","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10320090/pdf/gkad349.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Nucleic Acids Res","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/nar/gkad349","is_oa":true,"landing_page_url":"https://doi.org/10.1093/nar/gkad349","pdf_url":"https://academic.oup.com/nar/advance-article-pdf/doi/10.1093/nar/gkad349/50252244/gkad349.pdf","source":{"id":"https://openalex.org/S134668137","display_name":"Nucleic Acids Research","issn_l":"0305-1048","issn":["0305-1048","1362-4954","1362-4962"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nucleic Acids Research","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1993040934","display_name":null,"funder_award_id":"LM2023054","funder_id":"https://openalex.org/F4320321005","funder_display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy"},{"id":"https://openalex.org/G4178066241","display_name":null,"funder_award_id":"LM2023055","funder_id":"https://openalex.org/F4320321005","funder_display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy"},{"id":"https://openalex.org/G7420200669","display_name":null,"funder_award_id":"LM2023055","funder_id":"https://openalex.org/F4320311039","funder_display_name":"Ministry of Higher Education and Scientific Research"}],"funders":[{"id":"https://openalex.org/F4320311039","display_name":"Ministry of Higher Education and Scientific Research","ror":"https://ror.org/00kab6t91"},{"id":"https://openalex.org/F4320320290","display_name":"University of Oxford","ror":"https://ror.org/052gg0110"},{"id":"https://openalex.org/F4320321005","display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","ror":"https://ror.org/037n8p820"},{"id":"https://openalex.org/F4320323870","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4375954896.pdf"},"referenced_works_count":30,"referenced_works":["https://openalex.org/W261693943","https://openalex.org/W1797123421","https://openalex.org/W1967135521","https://openalex.org/W1984845825","https://openalex.org/W1993383767","https://openalex.org/W2015838019","https://openalex.org/W2047399603","https://openalex.org/W2051622977","https://openalex.org/W2081213990","https://openalex.org/W2085966856","https://openalex.org/W2089188080","https://openalex.org/W2102297470","https://openalex.org/W2106334513","https://openalex.org/W2150246575","https://openalex.org/W2170006871","https://openalex.org/W2314543495","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W3025953134","https://openalex.org/W3104537585","https://openalex.org/W3155854194","https://openalex.org/W3159719254","https://openalex.org/W3175731521","https://openalex.org/W3177828909","https://openalex.org/W3186442284","https://openalex.org/W3211795435","https://openalex.org/W4283751730","https://openalex.org/W4289518185","https://openalex.org/W4289521898","https://openalex.org/W4297494206"],"related_works":["https://openalex.org/W2008176592","https://openalex.org/W2280408231","https://openalex.org/W2996832661","https://openalex.org/W2884034268","https://openalex.org/W2052851759","https://openalex.org/W1987052241","https://openalex.org/W2055793874","https://openalex.org/W4246916786","https://openalex.org/W4237192304","https://openalex.org/W2951722774"],"abstract_inverted_index":{"The":[0,97,123,142],"AlphaFold2":[1],"prediction":[2],"algorithm":[3],"opened":[4],"up":[5],"the":[6,78,85,102,138],"possibility":[7],"of":[8,33,73,88,111],"exploring":[9],"proteins'":[10],"structural":[11],"space":[12],"at":[13,148],"an":[14,70],"unprecedented":[15],"scale.":[16],"Currently,":[17],">200":[18],"million":[19],"protein":[20,93],"structures":[21,39,94],"predicted":[22],"by":[23,101],"this":[24,109],"approach":[25],"are":[26,69,99],"deposited":[27],"in":[28,131],"AlphaFoldDB,":[29],"covering":[30],"entire":[31],"proteomes":[32],"multiple":[34],"organisms,":[35],"including":[36],"humans.":[37],"Predicted":[38],"are,":[40],"however,":[41],"stored":[42],"without":[43],"detailed":[44],"functional":[45],"annotations":[46],"describing":[47],"their":[48],"chemical":[49,67],"behaviour.":[50],"Partial":[51],"atomic":[52,90,126],"charges,":[53],"which":[54],"map":[55],"electron":[56],"distribution":[57],"over":[58],"a":[59,63,82],"molecule":[60],"and":[61],"provide":[62],"clue":[64],"to":[65],"its":[66],"reactivity,":[68],"important":[71],"example":[72],"such":[74],"data.":[75],"We":[76],"introduce":[77],"web":[79],"application":[80,144],"\u03b1Charges:":[81],"tool":[83],"for":[84,92,108],"quick":[86],"calculation":[87],"partial":[89,125],"charges":[91,98,117,127],"from":[95],"AlphaFoldDB.":[96],"calculated":[100],"recent":[103],"empirical":[104],"method":[105],"SQE+qp,":[106],"parameterised":[107],"class":[110],"molecules":[112],"using":[113],"robust":[114],"quantum":[115],"mechanics":[116],"(B3LYP/6-31G*/NPA)":[118],"on":[119],"PROPKA3":[120],"protonated":[121],"structures.":[122],"computed":[124],"can":[128],"be":[129],"downloaded":[130],"common":[132],"data":[133],"formats":[134],"or":[135],"visualised":[136],"via":[137],"powerful":[139],"Mol*":[140],"viewer.":[141],"\u03b1Charges":[143],"is":[145],"freely":[146],"available":[147],"https://alphacharges.ncbr.muni.cz":[149],"with":[150],"no":[151],"login":[152],"requirement.":[153]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}
