{"id":"https://openalex.org/W2220191595","doi":"https://doi.org/10.1021/ci010348t","title":"Modeling Large Macromolecular Structures Using Promolecular Densities","display_name":"Modeling Large Macromolecular Structures Using Promolecular Densities","publication_year":2002,"publication_date":"2002-05-17","ids":{"openalex":"https://openalex.org/W2220191595","doi":"https://doi.org/10.1021/ci010348t","mag":"2220191595","pmid":"https://pubmed.ncbi.nlm.nih.gov/12132885"},"language":"en","primary_location":{"id":"doi:10.1021/ci010348t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci010348t","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5075834141","display_name":"Xavier Giron\u00e9s","orcid":"https://orcid.org/0000-0001-5909-8821"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Xavier Giron\u00e9s","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110623169","display_name":"Llu\u0131\u0301s Amat","orcid":null},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Llu\u00eds Amat","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015514236","display_name":"Ramon Carb\u00f3\u2010Dorca","orcid":"https://orcid.org/0000-0002-9219-0686"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ramon Carb\u00f3-Dorca","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071, Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5075834141"],"corresponding_institution_ids":["https://openalex.org/I251424209"],"apc_list":null,"apc_paid":null,"fwci":1.0311,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.75914277,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"42","issue":"4","first_page":"847","last_page":"852"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9988999962806702,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9987000226974487,"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/representation","display_name":"Representation (politics)","score":0.7116149067878723},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5471734404563904},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.5471599698066711},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5345003008842468},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5231127142906189},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4962020516395569},{"id":"https://openalex.org/keywords/construct","display_name":"Construct (python library)","score":0.4925247132778168},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4893872141838074},{"id":"https://openalex.org/keywords/charge-density","display_name":"Charge density","score":0.4613926410675049},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4498360753059387},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3261687159538269},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.32579848170280457},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2795068919658661},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.20541027188301086},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.20282194018363953},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.19687369465827942},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1426895558834076}],"concepts":[{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.7116149067878723},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5471734404563904},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.5471599698066711},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5345003008842468},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5231127142906189},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4962020516395569},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.4925247132778168},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4893872141838074},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.4613926410675049},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4498360753059387},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3261687159538269},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.32579848170280457},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2795068919658661},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.20541027188301086},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.20282194018363953},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.19687369465827942},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1426895558834076},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","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":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","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":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci010348t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci010348t","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:12132885","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12132885","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 computer sciences","raw_type":null},{"id":"pmh:oai:archive.ugent.be:362250","is_oa":false,"landing_page_url":"https://biblio.ugent.be/publication/362250","pdf_url":null,"source":{"id":"https://openalex.org/S4306400478","display_name":"Ghent University Academic Bibliography (Ghent University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I32597200","host_organization_name":"Ghent University","host_organization_lineage":["https://openalex.org/I32597200"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN: 0095-2338","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320310750","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W17665171","https://openalex.org/W605004440","https://openalex.org/W622493998","https://openalex.org/W646901735","https://openalex.org/W1501283731","https://openalex.org/W1966705407","https://openalex.org/W1968234643","https://openalex.org/W1972372472","https://openalex.org/W1972584430","https://openalex.org/W1975764788","https://openalex.org/W1992385516","https://openalex.org/W1998473362","https://openalex.org/W1998575348","https://openalex.org/W1999354139","https://openalex.org/W2009648773","https://openalex.org/W2010246903","https://openalex.org/W2016321311","https://openalex.org/W2022950330","https://openalex.org/W2024044281","https://openalex.org/W2024723810","https://openalex.org/W2074204869","https://openalex.org/W2074727426","https://openalex.org/W2078999660","https://openalex.org/W2079314493","https://openalex.org/W2082590234","https://openalex.org/W2087059422","https://openalex.org/W2095222653","https://openalex.org/W2104349532","https://openalex.org/W2109253232","https://openalex.org/W2138360835","https://openalex.org/W2144659448","https://openalex.org/W2478265407","https://openalex.org/W2483177585","https://openalex.org/W2497563688","https://openalex.org/W4230466483","https://openalex.org/W4231620665","https://openalex.org/W4233066695","https://openalex.org/W4233781076","https://openalex.org/W4235643989","https://openalex.org/W4300792623"],"related_works":["https://openalex.org/W2366107444","https://openalex.org/W2044014390","https://openalex.org/W4388145910","https://openalex.org/W1846316342","https://openalex.org/W1964725291","https://openalex.org/W2381570729","https://openalex.org/W1976205134","https://openalex.org/W4248336175","https://openalex.org/W1984670152","https://openalex.org/W2032548952"],"abstract_inverted_index":{"A":[0],"procedure":[1,29],"to":[2,19],"easily":[3],"construct":[4],"fitted":[5,32],"density":[6,77],"functions":[7],"is":[8,17],"presented.":[9],"This":[10],"methodology,":[11],"based":[12],"on":[13],"the":[14,75,85,94],"promolecule":[15],"approach,":[16],"able":[18],"handle":[20],"large":[21],"macromolecular":[22],"systems,":[23],"such":[24],"as":[25,70,110,112,118],"proteins.":[26,132],"The":[27],"usual":[28],"dealing":[30],"with":[31],"densities":[33],"has":[34],"been":[35],"improved":[36],"by":[37],"adding":[38],"some":[39],"restrictions,":[40],"which":[41],"allow":[42],"faster":[43],"calculations.":[44],"As":[45],"a":[46,71,90,119],"main":[47],"application":[48],"example,":[49,123],"molecular":[50,76,86,97,124],"isodensity":[51],"contours":[52],"(MIDCOs)":[53],"are":[54,100,128],"constructed":[55],"for":[56,102,130],"two":[57],"proteins,":[58,104],"one":[59],"of":[60,63,74,84,96,107,114],"them":[61],"composed":[62],"more":[64],"than":[65],"50":[66],"000":[67],"atoms.":[68],"MIDCOs,":[69],"visual":[72],"representation":[73],"function,":[78],"and":[79],"thus":[80],"an":[81],"important":[82],"descriptor":[83],"charge":[87],"distribution,":[88],"constitute":[89],"powerful":[91],"tool":[92],"in":[93],"understanding":[95],"systems.":[98],"MIDCOs":[99],"presented":[101],"both":[103],"allowing":[105],"exploration":[106],"their":[108,115],"surfaces,":[109],"well":[111],"analysis":[113],"shapes.":[116],"Also,":[117],"quantum":[120,125],"mechanical":[121],"calculation":[122],"self-similarity":[126],"measures":[127],"calculated":[129],"several":[131]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
