{"id":"https://openalex.org/W2122410355","doi":"https://doi.org/10.1002/jcc.540141103","title":"Improved strategy in analytic surface calculation for molecular systems: Handling of singularities and computational efficiency","display_name":"Improved strategy in analytic surface calculation for molecular systems: Handling of singularities and computational efficiency","publication_year":1993,"publication_date":"1993-11-01","ids":{"openalex":"https://openalex.org/W2122410355","doi":"https://doi.org/10.1002/jcc.540141103","mag":"2122410355"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540141103","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540141103","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/A5007579711","display_name":"Frank Eisenhaber","orcid":"https://orcid.org/0000-0002-9599-5420"},"institutions":[{"id":"https://openalex.org/I4210138560","display_name":"European Molecular Biology Laboratory","ror":"https://ror.org/03mstc592","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210138560"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Frank Eisenhaber","raw_affiliation_strings":["European Molecular Biology Laboratory, D-69012 Heidelberg, Germany","European Molecular Biology Laboratory, D\u201069012 Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory, D-69012 Heidelberg, Germany","institution_ids":["https://openalex.org/I4210138560"]},{"raw_affiliation_string":"European Molecular Biology Laboratory, D\u201069012 Heidelberg, Germany","institution_ids":["https://openalex.org/I4210138560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063489663","display_name":"Patrick Argos","orcid":null},"institutions":[{"id":"https://openalex.org/I4210138560","display_name":"European Molecular Biology Laboratory","ror":"https://ror.org/03mstc592","country_code":"DE","type":"government","lineage":["https://openalex.org/I4210138560"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Patrick Argos","raw_affiliation_strings":["European Molecular Biology Laboratory, D-69012 Heidelberg, Germany","European Molecular Biology Laboratory, D\u201069012 Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"European Molecular Biology Laboratory, D-69012 Heidelberg, Germany","institution_ids":["https://openalex.org/I4210138560"]},{"raw_affiliation_string":"European Molecular Biology Laboratory, D\u201069012 Heidelberg, Germany","institution_ids":["https://openalex.org/I4210138560"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5007579711"],"corresponding_institution_ids":["https://openalex.org/I4210138560"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.9771,"has_fulltext":false,"cited_by_count":207,"citation_normalized_percentile":{"value":0.94611207,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"14","issue":"11","first_page":"1272","last_page":"1280"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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":0.9994999766349792,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/gravitational-singularity","display_name":"Gravitational singularity","score":0.7471816539764404},{"id":"https://openalex.org/keywords/surface","display_name":"Surface (topology)","score":0.6185975074768066},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4590725898742676},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3425985872745514},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.3340405821800232},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3310065269470215},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.322753369808197},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.17705756425857544},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.17518186569213867},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.11660605669021606}],"concepts":[{"id":"https://openalex.org/C12843","wikidata":"https://www.wikidata.org/wiki/Q201721","display_name":"Gravitational singularity","level":2,"score":0.7471816539764404},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.6185975074768066},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4590725898742676},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3425985872745514},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.3340405821800232},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3310065269470215},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.322753369808197},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.17705756425857544},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.17518186569213867},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.11660605669021606}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540141103","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540141103","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W59526888","https://openalex.org/W157808733","https://openalex.org/W1535631466","https://openalex.org/W1565212980","https://openalex.org/W1966041739","https://openalex.org/W1988872753","https://openalex.org/W1993209307","https://openalex.org/W2001900040","https://openalex.org/W2004360551","https://openalex.org/W2005651680","https://openalex.org/W2009071542","https://openalex.org/W2026866045","https://openalex.org/W2027978582","https://openalex.org/W2037603210","https://openalex.org/W2039015024","https://openalex.org/W2039545730","https://openalex.org/W2040446474","https://openalex.org/W2045371864","https://openalex.org/W2047580421","https://openalex.org/W2047730466","https://openalex.org/W2063831812","https://openalex.org/W2064232089","https://openalex.org/W2076071607","https://openalex.org/W2081687652","https://openalex.org/W2084896972","https://openalex.org/W2089474727","https://openalex.org/W2095841883","https://openalex.org/W2111018312","https://openalex.org/W2118843025","https://openalex.org/W2132456736","https://openalex.org/W2162627883","https://openalex.org/W2165996087","https://openalex.org/W2167404361","https://openalex.org/W2177731497","https://openalex.org/W4210902320"],"related_works":["https://openalex.org/W4245687327","https://openalex.org/W2072289333","https://openalex.org/W2112549839","https://openalex.org/W4254637135","https://openalex.org/W2905483137","https://openalex.org/W3034896902","https://openalex.org/W581800798","https://openalex.org/W3207307312","https://openalex.org/W2282634062","https://openalex.org/W4385775167"],"abstract_inverted_index":{"Abstract":[0],"Computer":[1],"methods":[2],"for":[3,173,179],"analytic":[4,51,97],"surface":[5,52,98,209,212],"calculations":[6],"of":[7,28,37,56,65,114,159,169,181,207,214,226,234],"molecular":[8],"systems":[9],"suffer":[10],"from":[11],"numerical":[12],"instabilities":[13],"and":[14,58,87,107,178,192,210],"are":[15,43,60,73,101],"CPU":[16],"time":[17,119],"consuming.":[18],"In":[19,91],"this":[20,84,92],"article,":[21,93],"we":[22],"present":[23],"proposals":[24],"toward":[25],"the":[26,46,63,96,115,153,167,204,208,215,232,235,238,242],"solution":[27],"both":[29],"problems.":[30],"Singularities":[31],"arise":[32],"when":[33],"nearly":[34,74],"collinear":[35],"triples":[36],"neighboring":[38],"atoms":[39],"or":[40,67,245],"multiple":[41],"vertices":[42,57,182],"encountered":[44],"during":[45],"calculation.":[47],"Topological":[48],"decisions":[49],"in":[50,95,131,218,253],"calculation":[53,99],"algorithms":[54],"(accessibility":[55],"arcs)":[59],"based":[61],"upon":[62],"comparison":[64],"distances":[66],"angles.":[68],"If":[69],"two":[70,138],"such":[71],"numbers":[72],"equal,":[75],"then":[76],"currently":[77],"used":[78],"computer":[79,255],"programs":[80],"may":[81,140],"not":[82],"resolve":[83],"ambiguity":[85],"correctly":[86],"can":[88,202],"subsequently":[89],"fail.":[90],"modifications":[94],"algorithm":[100,147],"described":[102],"that":[103],"recognize":[104,188],"singularities":[105],"automatically":[106],"treat":[108],"them":[109],"appropriately":[110],"without":[111],"restarting":[112],"parts":[113],"computation.":[116],"The":[117,127,145,199,250],"computing":[118],"required":[120],"to":[121,151,164,241],"execute":[122],"these":[123],"alterations":[124],"is":[125],"minimal.":[126],"basic":[128],"modification":[129],"consists":[130],"defining":[132],"an":[133,196,227],"accuracy":[134],"limit":[135],"within":[136],"which":[137],"values":[139],"be":[141,258],"assumed":[142],"as":[143],"equal.":[144],"search":[146],"has":[148],"been":[149],"reformulated":[150],"reduce":[152],"computational":[154],"effort.":[155],"A":[156],"new":[157,200],"set":[158],"formulas":[160],"makes":[161],"it":[162],"possible":[163],"avoid":[165],"mostly":[166],"extraction":[168],"square":[170],"roots.":[171],"Tests":[172],"small\u2010and":[174],"medium\u2010sized":[175],"intersection":[176],"circles":[177,191],"pairs":[180,194],"with":[183],"small":[184],"vertex":[185,193],"height":[186],"help":[187],"fully":[189,243,246],"buried":[190],"at":[195],"early":[197],"stage.":[198],"program":[201],"compute":[203],"complete":[205],"topology":[206],"accessible":[211],"area":[213],"protein":[216],"crambin":[217],"1.50\u20134.29":[219],"s":[220],"(on":[221],"a":[222,254],"single":[223],"R3000":[224],"processor":[225],"SGI":[228],"4D/480)":[229],"depending":[230],"on":[231,261],"compactness":[233],"conformation":[236],"where":[237],"limits":[239],"correspond":[240],"extended":[244],"folded":[247],"chain,":[248],"respectively.":[249],"algorithm,":[251],"implemented":[252],"program,":[256],"will":[257],"made":[259],"available":[260],"request.":[262],"\u00a9":[263],"John":[264],"Wiley":[265],"&amp;":[266],"Sons,":[267],"Inc.":[268]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
