{"id":"https://openalex.org/W1984518115","doi":"https://doi.org/10.1007/bf00125666","title":"COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems","display_name":"COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems","publication_year":1991,"publication_date":"1991-10-01","ids":{"openalex":"https://openalex.org/W1984518115","doi":"https://doi.org/10.1007/bf00125666","mag":"1984518115","pmid":"https://pubmed.ncbi.nlm.nih.gov/1770382"},"language":"en","primary_location":{"id":"doi:10.1007/bf00125666","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00125666","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/A5087527797","display_name":"Sam Morley","orcid":null},"institutions":[{"id":"https://openalex.org/I142263535","display_name":"University of Nottingham","ror":"https://ror.org/01ee9ar58","country_code":"GB","type":"education","lineage":["https://openalex.org/I142263535"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"S. David Morley","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Nottingham, University Park, U.K","Department of Pharmaceutical Sciences, University of Nottingham, University Park, NG7 2RD, Nottingham, U.K"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Nottingham, University Park, U.K","institution_ids":["https://openalex.org/I142263535"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Nottingham, University Park, NG7 2RD, Nottingham, U.K","institution_ids":["https://openalex.org/I142263535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020350733","display_name":"Raymond J. Abraham","orcid":"https://orcid.org/0000-0001-9624-3266"},"institutions":[{"id":"https://openalex.org/I146655781","display_name":"University of Liverpool","ror":"https://ror.org/04xs57h96","country_code":"GB","type":"education","lineage":["https://openalex.org/I146655781"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Raymond J. Abraham","raw_affiliation_strings":["The School of Chemistry, The University of Liverpool, P.O. Box 147, L69 3BX, Liverpool, U.K"],"affiliations":[{"raw_affiliation_string":"The School of Chemistry, The University of Liverpool, P.O. Box 147, L69 3BX, Liverpool, U.K","institution_ids":["https://openalex.org/I146655781"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036618056","display_name":"Ian S. Haworth","orcid":"https://orcid.org/0000-0002-3873-0899"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Ian S. Haworth","raw_affiliation_strings":["Oxford Centre for Molecular Sciences and Physical Chemistry, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K"],"affiliations":[{"raw_affiliation_string":"Oxford Centre for Molecular Sciences and Physical Chemistry, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103435553","display_name":"David E. Jackson","orcid":null},"institutions":[{"id":"https://openalex.org/I142263535","display_name":"University of Nottingham","ror":"https://ror.org/01ee9ar58","country_code":"GB","type":"education","lineage":["https://openalex.org/I142263535"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David E. Jackson","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Nottingham, University Park, NG7 2RD, Nottingham, U.K"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Nottingham, University Park, NG7 2RD, Nottingham, U.K","institution_ids":["https://openalex.org/I142263535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103407651","display_name":"Martin R. Saunders","orcid":null},"institutions":[{"id":"https://openalex.org/I4210086173","display_name":"New Frontier","ror":"https://ror.org/00qc61c04","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210086173"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Martin R. Saunders","raw_affiliation_strings":["SmithKline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Herts, U.K"],"affiliations":[{"raw_affiliation_string":"SmithKline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Herts, U.K","institution_ids":["https://openalex.org/I4210086173"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110021314","display_name":"Jeremy G. Vinter","orcid":null},"institutions":[{"id":"https://openalex.org/I150569930","display_name":"Bayer (United States)","ror":"https://ror.org/034ffbg36","country_code":"US","type":"company","lineage":["https://openalex.org/I150569930","https://openalex.org/I67348948"]},{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210096386","display_name":"Bridge University","ror":"https://ror.org/00cbm0437","country_code":"SS","type":"education","lineage":["https://openalex.org/I4210096386"]}],"countries":["GB","SS","US"],"is_corresponding":false,"raw_author_name":"Jeremy G. Vinter","raw_affiliation_strings":["Baylay's Glen, Fore Street, Weston, SG4 7AS, Hitchin, Herts, U.K","University Chemical Laboratories, University of Cambridge, CB2 1EW, Cambridge, U.K"],"affiliations":[{"raw_affiliation_string":"Baylay's Glen, Fore Street, Weston, SG4 7AS, Hitchin, Herts, U.K","institution_ids":["https://openalex.org/I150569930"]},{"raw_affiliation_string":"University Chemical Laboratories, University of Cambridge, CB2 1EW, Cambridge, U.K","institution_ids":["https://openalex.org/I4210096386","https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5087527797"],"corresponding_institution_ids":["https://openalex.org/I142263535"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":11.4723,"has_fulltext":false,"cited_by_count":71,"citation_normalized_percentile":{"value":0.99111713,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"5","issue":"5","first_page":"475","last_page":"496"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9976000189781189,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9970999956130981,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/conjugated-system","display_name":"Conjugated system","score":0.7566598653793335},{"id":"https://openalex.org/keywords/van-der-waals-force","display_name":"van der Waals force","score":0.6917263865470886},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5870833396911621},{"id":"https://openalex.org/keywords/bent-molecular-geometry","display_name":"Bent molecular geometry","score":0.5158566832542419},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.50407874584198},{"id":"https://openalex.org/keywords/bond-order","display_name":"Bond order","score":0.4695870280265808},{"id":"https://openalex.org/keywords/morse-potential","display_name":"Morse potential","score":0.46095871925354004},{"id":"https://openalex.org/keywords/pi-bond","display_name":"Pi bond","score":0.4603429138660431},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.4582601487636566},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.45191437005996704},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4506620466709137},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3476506471633911},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3239876627922058},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.27716946601867676},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0958477258682251},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.08993181586265564}],"concepts":[{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.7566598653793335},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.6917263865470886},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5870833396911621},{"id":"https://openalex.org/C138211643","wikidata":"https://www.wikidata.org/wiki/Q675211","display_name":"Bent molecular geometry","level":2,"score":0.5158566832542419},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.50407874584198},{"id":"https://openalex.org/C124600460","wikidata":"https://www.wikidata.org/wiki/Q842809","display_name":"Bond order","level":4,"score":0.4695870280265808},{"id":"https://openalex.org/C2775961149","wikidata":"https://www.wikidata.org/wiki/Q1783557","display_name":"Morse potential","level":2,"score":0.46095871925354004},{"id":"https://openalex.org/C106059508","wikidata":"https://www.wikidata.org/wiki/Q723069","display_name":"Pi bond","level":5,"score":0.4603429138660431},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4582601487636566},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.45191437005996704},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4506620466709137},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3476506471633911},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3239876627922058},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.27716946601867676},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0958477258682251},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.08993181586265564}],"mesh":[{"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":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/bf00125666","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00125666","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:1770382","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/1770382","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":[{"id":"https://metadata.un.org/sdg/6","score":0.6499999761581421,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W169721680","https://openalex.org/W1506759356","https://openalex.org/W1544807337","https://openalex.org/W1649004299","https://openalex.org/W1965737335","https://openalex.org/W1966091027","https://openalex.org/W1970522307","https://openalex.org/W1970939252","https://openalex.org/W1973696101","https://openalex.org/W1974721811","https://openalex.org/W1978203087","https://openalex.org/W1979046104","https://openalex.org/W1991245175","https://openalex.org/W1993007154","https://openalex.org/W1993234274","https://openalex.org/W1993831022","https://openalex.org/W1997502779","https://openalex.org/W2002869446","https://openalex.org/W2009387506","https://openalex.org/W2014586003","https://openalex.org/W2014752707","https://openalex.org/W2018360117","https://openalex.org/W2023717859","https://openalex.org/W2025956448","https://openalex.org/W2027085854","https://openalex.org/W2030892744","https://openalex.org/W2034675798","https://openalex.org/W2037895131","https://openalex.org/W2038491901","https://openalex.org/W2045834788","https://openalex.org/W2051707493","https://openalex.org/W2053742032","https://openalex.org/W2067078698","https://openalex.org/W2067995821","https://openalex.org/W2081142305","https://openalex.org/W2084507091","https://openalex.org/W2084965106","https://openalex.org/W2086146867","https://openalex.org/W2109812341","https://openalex.org/W2133621311","https://openalex.org/W2145595250","https://openalex.org/W2154802796","https://openalex.org/W2155430111","https://openalex.org/W2155524113","https://openalex.org/W2162166182","https://openalex.org/W2316663502","https://openalex.org/W2329154018","https://openalex.org/W2942940403","https://openalex.org/W4295679830"],"related_works":["https://openalex.org/W3035218662","https://openalex.org/W2144886117","https://openalex.org/W1994063730","https://openalex.org/W2081161301","https://openalex.org/W2334321763","https://openalex.org/W2361441552","https://openalex.org/W2598059957","https://openalex.org/W2078274232","https://openalex.org/W4377104382","https://openalex.org/W2038295610"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2014,"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"}