{"id":"https://openalex.org/W2030256857","doi":"https://doi.org/10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p","title":"Numerical calculation of molecular surface area. I. Assessment of errors","display_name":"Numerical calculation of molecular surface area. I. Assessment of errors","publication_year":1996,"publication_date":"1996-06-01","ids":{"openalex":"https://openalex.org/W2030256857","doi":"https://doi.org/10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p","mag":"2030256857"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5113588537","display_name":"Andrey A. Bliznyuk","orcid":null},"institutions":[{"id":"https://openalex.org/I129604602","display_name":"University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Andrey A. Bliznyuk","raw_affiliation_strings":["Department of Biochemistry, University of Sydney, Sydney, NSW 2006, Australia","Department of Biochemistry, University of Sydney, Sydney, NSW 2006 Australia"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Sydney, Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]},{"raw_affiliation_string":"Department of Biochemistry, University of Sydney, Sydney, NSW 2006 Australia","institution_ids":["https://openalex.org/I129604602"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029016040","display_name":"Jill E. Gready","orcid":"https://orcid.org/0000-0001-5606-751X"},"institutions":[{"id":"https://openalex.org/I118347636","display_name":"Australian National University","ror":"https://ror.org/019wvm592","country_code":"AU","type":"education","lineage":["https://openalex.org/I118347636"]},{"id":"https://openalex.org/I129604602","display_name":"University of Sydney","ror":"https://ror.org/0384j8v12","country_code":"AU","type":"education","lineage":["https://openalex.org/I129604602"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Jill E. Gready","raw_affiliation_strings":["Department of Biochemistry, University of Sydney, Sydney, NSW 2006, Australia","Division of Biochemistry and Molecular Biology, John Curtin School of Medical Research, Australian National University, Canberra, ACT 0200, Australia"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Sydney, Sydney, NSW 2006, Australia","institution_ids":["https://openalex.org/I129604602"]},{"raw_affiliation_string":"Division of Biochemistry and Molecular Biology, John Curtin School of Medical Research, Australian National University, Canberra, ACT 0200, Australia","institution_ids":["https://openalex.org/I118347636"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5029016040"],"corresponding_institution_ids":["https://openalex.org/I118347636","https://openalex.org/I129604602"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.0529,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.85927686,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"17","issue":"8","first_page":"962","last_page":"969"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9962000250816345,"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/surface","display_name":"Surface (topology)","score":0.7414917945861816},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.7131310701370239},{"id":"https://openalex.org/keywords/van-der-waals-surface","display_name":"Van der Waals surface","score":0.5856786370277405},{"id":"https://openalex.org/keywords/standard-deviation","display_name":"Standard deviation","score":0.5768476724624634},{"id":"https://openalex.org/keywords/distribution","display_name":"Distribution (mathematics)","score":0.4914616346359253},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.45282185077667236},{"id":"https://openalex.org/keywords/absolute-deviation","display_name":"Absolute deviation","score":0.42799896001815796},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.42578360438346863},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3879880905151367},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.342403382062912},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.33617377281188965},{"id":"https://openalex.org/keywords/van-der-waals-radius","display_name":"Van der Waals radius","score":0.3303072452545166},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.18793171644210815},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.18075495958328247},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.1445409655570984},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14091837406158447}],"concepts":[{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.7414917945861816},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7131310701370239},{"id":"https://openalex.org/C33267525","wikidata":"https://www.wikidata.org/wiki/Q3977884","display_name":"Van der Waals surface","level":5,"score":0.5856786370277405},{"id":"https://openalex.org/C22679943","wikidata":"https://www.wikidata.org/wiki/Q159375","display_name":"Standard deviation","level":2,"score":0.5768476724624634},{"id":"https://openalex.org/C110121322","wikidata":"https://www.wikidata.org/wiki/Q865811","display_name":"Distribution (mathematics)","level":2,"score":0.4914616346359253},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.45282185077667236},{"id":"https://openalex.org/C120934525","wikidata":"https://www.wikidata.org/wiki/Q849149","display_name":"Absolute deviation","level":2,"score":0.42799896001815796},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.42578360438346863},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3879880905151367},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.342403382062912},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.33617377281188965},{"id":"https://openalex.org/C73683733","wikidata":"https://www.wikidata.org/wiki/Q166879","display_name":"Van der Waals radius","level":4,"score":0.3303072452545166},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.18793171644210815},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.18075495958328247},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.1445409655570984},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14091837406158447},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199606)17:8<962::aid-jcc5>3.0.co;2-p","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1518457243","https://openalex.org/W1520127302","https://openalex.org/W1966395558","https://openalex.org/W1992378478","https://openalex.org/W1999797546","https://openalex.org/W2001900040","https://openalex.org/W2029087609","https://openalex.org/W2030841140","https://openalex.org/W2045371864","https://openalex.org/W2055563809","https://openalex.org/W2056180063","https://openalex.org/W2059343005","https://openalex.org/W2065232574","https://openalex.org/W2068484625","https://openalex.org/W2075369230","https://openalex.org/W2077973224","https://openalex.org/W2081208728","https://openalex.org/W2087730251","https://openalex.org/W2095375069","https://openalex.org/W2111018312","https://openalex.org/W2116064497","https://openalex.org/W2122410355","https://openalex.org/W2132456736","https://openalex.org/W2165996087","https://openalex.org/W2167404361","https://openalex.org/W2177731497","https://openalex.org/W2564511534"],"related_works":["https://openalex.org/W1969178306","https://openalex.org/W4251736673","https://openalex.org/W2040181313","https://openalex.org/W1974033720","https://openalex.org/W2079679729","https://openalex.org/W2094068045","https://openalex.org/W2020200918","https://openalex.org/W2022450294","https://openalex.org/W1675163217","https://openalex.org/W179966387"],"abstract_inverted_index":{"Several":[0],"points":[1,34,56,71,125],"distributions":[2,72],"have":[3],"been":[4,117],"used":[5],"to":[6],"calculate":[7],"van":[8,111],"der":[9,112],"Waals":[10,113],"surface":[11,99,114],"areas":[12,115],"of":[13,16,32,45,48,54,64,76,80,96,105,109],"a":[14,127],"set":[15],"molecules.":[17],"It":[18],"is":[19,23,58],"shown":[20],"that":[21,70],"there":[22],"no":[24],"strict":[25],"correlation":[26],"between":[27],"the":[28,33,43,46,55,62,65,77,92,97,106,110],"global":[29],"statistical":[30],"characteristics":[31],"distribution,":[35],"such":[36],"as":[37],"deviation":[38],"and":[39,42,83,123],"standard":[40],"deviation,":[41],"accuracy":[44],"calculation":[47],"molecular":[49,98],"surface.":[50],"Information":[51],"about":[52],"details":[53],"distribution":[57],"needed":[59],"for":[60,119],"predicting":[61],"precision":[63,104],"results.":[66],"The":[67,103],"results":[68],"show":[69],"produced":[73],"by":[74,132],"optimization":[75],"U":[78],"function":[79],"Le":[81],"Grand":[82],"Merz":[84],"[J.":[85],"Comput.":[86],"Chem.,":[87],"14,":[88],"349":[89],"(1993)]":[90],"give":[91],"most":[93],"accurate":[94],"estimation":[95],"in":[100],"numerical":[101,107],"calculations.":[102],"evaluation":[108],"has":[116],"assessed":[118],"256,":[120],"512,":[121],"1024,":[122],"2048":[124],"on":[126],"single":[128],"sphere.":[129],"\u00a9":[130],"1996":[131],"John":[133],"Wiley":[134],"&":[135],"Sons,":[136],"Inc.":[137]},"counts_by_year":[{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}