{"id":"https://openalex.org/W1495973187","doi":"https://doi.org/10.1023/a:1008111820916","title":"Mixed QM/MM molecular electrostatic potentials","display_name":"Mixed QM/MM molecular electrostatic potentials","publication_year":2000,"publication_date":"2000-05-01","ids":{"openalex":"https://openalex.org/W1495973187","doi":"https://doi.org/10.1023/a:1008111820916","mag":"1495973187","pmid":"https://pubmed.ncbi.nlm.nih.gov/10815770"},"language":"en","primary_location":{"id":"doi:10.1023/a:1008111820916","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008111820916","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113792125","display_name":"Bego\u00f1a Hern\u00e1ndez","orcid":null},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Bego\u00f1a Hern\u00e1ndez","raw_affiliation_strings":["Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Spain","Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058817123","display_name":"F. Javier Luque","orcid":"https://orcid.org/0000-0002-8049-3567"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"F. Javier Luque","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, E-08028, Barcelona, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, E-08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006399866","display_name":"Modesto Orozco","orcid":"https://orcid.org/0000-0002-8608-3278"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Modesto Orozco","raw_affiliation_strings":["Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, E-08028, Barcelona, Spain","Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, E-08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Bioqu\u00edmica i Biologia Molecular, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5113792125"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.3655,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.57247815,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"14","issue":"4","first_page":"329","last_page":"339"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13221","display_name":"Biological Activity of Diterpenoids and Biflavonoids","score":0.6280999779701233,"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"}},"topics":[{"id":"https://openalex.org/T13221","display_name":"Biological Activity of Diterpenoids and Biflavonoids","score":0.6280999779701233,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.6272000074386597,"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/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.5501000285148621,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/formalism","display_name":"Formalism (music)","score":0.7075091004371643},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5451310873031616},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5088363289833069},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4518558084964752},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.43189537525177},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4195480942726135},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.4101371169090271},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3707667589187622},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.3215944170951843}],"concepts":[{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.7075091004371643},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5451310873031616},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5088363289833069},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4518558084964752},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.43189537525177},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4195480942726135},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.4101371169090271},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3707667589187622},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.3215944170951843},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C558565934","wikidata":"https://www.wikidata.org/wiki/Q2743","display_name":"Musical","level":2,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"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":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1008111820916","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008111820916","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:10815770","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10815770","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323428","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W167774690","https://openalex.org/W1005476206","https://openalex.org/W1492069984","https://openalex.org/W1492830142","https://openalex.org/W1513627568","https://openalex.org/W1536101109","https://openalex.org/W1560903580","https://openalex.org/W1652690796","https://openalex.org/W1799344244","https://openalex.org/W1964235230","https://openalex.org/W1965923735","https://openalex.org/W1967313818","https://openalex.org/W1967685146","https://openalex.org/W1972081707","https://openalex.org/W1972782307","https://openalex.org/W1973269830","https://openalex.org/W1973419720","https://openalex.org/W1974755883","https://openalex.org/W1975787191","https://openalex.org/W1985026342","https://openalex.org/W1990557318","https://openalex.org/W1992961585","https://openalex.org/W1993362003","https://openalex.org/W1997639796","https://openalex.org/W2011256723","https://openalex.org/W2012658640","https://openalex.org/W2024786574","https://openalex.org/W2024885566","https://openalex.org/W2027261483","https://openalex.org/W2030865319","https://openalex.org/W2031775713","https://openalex.org/W2035199159","https://openalex.org/W2035730339","https://openalex.org/W2049631824","https://openalex.org/W2054054142","https://openalex.org/W2055194541","https://openalex.org/W2066422288","https://openalex.org/W2068629260","https://openalex.org/W2081847959","https://openalex.org/W2082556495","https://openalex.org/W2083084862","https://openalex.org/W2085589388","https://openalex.org/W2095574927","https://openalex.org/W2096105261","https://openalex.org/W2102537419","https://openalex.org/W2107029002","https://openalex.org/W2108453057","https://openalex.org/W2110500931","https://openalex.org/W2113072231","https://openalex.org/W2123319144","https://openalex.org/W2144173899","https://openalex.org/W2161035996","https://openalex.org/W2161642759","https://openalex.org/W2161872057","https://openalex.org/W2170819950","https://openalex.org/W2171699739","https://openalex.org/W3004992836","https://openalex.org/W3211100837"],"related_works":["https://openalex.org/W2010230696","https://openalex.org/W1522275559","https://openalex.org/W2765860172","https://openalex.org/W2060394631","https://openalex.org/W2037659424","https://openalex.org/W2963259022","https://openalex.org/W2024361126","https://openalex.org/W1590903738","https://openalex.org/W2033492988","https://openalex.org/W155697582"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}