{"id":"https://openalex.org/W2151134038","doi":"https://doi.org/10.1002/jcc.540160706","title":"Force field studies of cholesterol and cholesteryl acetate crystals and cholesterol\u2013cholesterol intermolecular interactions","display_name":"Force field studies of cholesterol and cholesteryl acetate crystals and cholesterol\u2013cholesterol intermolecular interactions","publication_year":1995,"publication_date":"1995-07-01","ids":{"openalex":"https://openalex.org/W2151134038","doi":"https://doi.org/10.1002/jcc.540160706","mag":"2151134038"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160706","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160706","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/A5103519232","display_name":"Congxin Liang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Congxin Liang","raw_affiliation_strings":["BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777"],"affiliations":[{"raw_affiliation_string":"BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057105282","display_name":"Liqun Yan","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Liqun Yan","raw_affiliation_strings":["BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777"],"affiliations":[{"raw_affiliation_string":"BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103569808","display_name":"J\u00f6rg\u2010R. Hill","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"J\u00f6rg\u2010R. Hill","raw_affiliation_strings":["BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777"],"affiliations":[{"raw_affiliation_string":"BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022675978","display_name":"Carl S. Ewig","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Carl S. Ewig","raw_affiliation_strings":["BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777"],"affiliations":[{"raw_affiliation_string":"BIOSYM Technologies, Inc., 9685 Scranton Road, San Diego, California 92121-2777","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083358022","display_name":"Terry R. Stouch","orcid":"https://orcid.org/0000-0002-9441-3265"},"institutions":[{"id":"https://openalex.org/I4210091812","display_name":"Bristol-Myers Squibb (United States)","ror":"https://ror.org/00gtmwv55","country_code":"US","type":"company","lineage":["https://openalex.org/I4210091812"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Terry R. Stouch","raw_affiliation_strings":["Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 4000, Princeton, New Jersey 08543-4000"],"affiliations":[{"raw_affiliation_string":"Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 4000, Princeton, New Jersey 08543-4000","institution_ids":["https://openalex.org/I4210091812"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073150341","display_name":"A. T. Hagler","orcid":"https://orcid.org/0000-0002-7832-2136"},"institutions":[{"id":"https://openalex.org/I4210091812","display_name":"Bristol-Myers Squibb (United States)","ror":"https://ror.org/00gtmwv55","country_code":"US","type":"company","lineage":["https://openalex.org/I4210091812"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arnold T. Hagler","raw_affiliation_strings":["Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 4000, Princeton, New Jersey 08543-4000"],"affiliations":[{"raw_affiliation_string":"Bristol-Myers Squibb Pharmaceutical Research Institute, P.O. Box 4000, Princeton, New Jersey 08543-4000","institution_ids":["https://openalex.org/I4210091812"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5083358022"],"corresponding_institution_ids":["https://openalex.org/I4210091812"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.9762,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.86312421,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"16","issue":"7","first_page":"883","last_page":"897"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11881","display_name":"Crystallization and Solubility Studies","score":0.996399998664856,"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"}},"topics":[{"id":"https://openalex.org/T11881","display_name":"Crystallization and Solubility Studies","score":0.996399998664856,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9959999918937683,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9958999752998352,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/cholesterol","display_name":"Cholesterol","score":0.8040473461151123},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.6949481964111328},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5675721764564514},{"id":"https://openalex.org/keywords/intermolecular-interaction","display_name":"Intermolecular interaction","score":0.4354342222213745},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2498248815536499},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.21454966068267822},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21391937136650085}],"concepts":[{"id":"https://openalex.org/C2778163477","wikidata":"https://www.wikidata.org/wiki/Q43656","display_name":"Cholesterol","level":2,"score":0.8040473461151123},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6949481964111328},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5675721764564514},{"id":"https://openalex.org/C3020346381","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular interaction","level":4,"score":0.4354342222213745},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2498248815536499},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.21454966068267822},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21391937136650085}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160706","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160706","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":[{"score":0.8700000047683716,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W561676182","https://openalex.org/W1650490230","https://openalex.org/W1975838110","https://openalex.org/W1982005887","https://openalex.org/W1991245175","https://openalex.org/W2010579583","https://openalex.org/W2011537276","https://openalex.org/W2011984173","https://openalex.org/W2015514684","https://openalex.org/W2020405150","https://openalex.org/W2023593626","https://openalex.org/W2024247655","https://openalex.org/W2030841140","https://openalex.org/W2034473365","https://openalex.org/W2035722363","https://openalex.org/W2036313288","https://openalex.org/W2036326220","https://openalex.org/W2038252923","https://openalex.org/W2046143098","https://openalex.org/W2049269003","https://openalex.org/W2052313408","https://openalex.org/W2060130346","https://openalex.org/W2067334547","https://openalex.org/W2071549465","https://openalex.org/W2074218685","https://openalex.org/W2074423183","https://openalex.org/W2078875560","https://openalex.org/W2086532023","https://openalex.org/W2092144837","https://openalex.org/W2095296924","https://openalex.org/W2110033477","https://openalex.org/W2133621311","https://openalex.org/W2151519197","https://openalex.org/W2170507872","https://openalex.org/W2334600738"],"related_works":["https://openalex.org/W2080799020","https://openalex.org/W1965588431","https://openalex.org/W1984158680","https://openalex.org/W4312114024","https://openalex.org/W2068727497","https://openalex.org/W2161665382","https://openalex.org/W2057007328","https://openalex.org/W3089309198","https://openalex.org/W1982341696","https://openalex.org/W3022488460"],"abstract_inverted_index":{"Abstract":[0],"To":[1],"model":[2],"the":[3,22,44,53,64,93,100,144,153,179,188,192,197,206,222,246,249,260,340],"physical":[4],"properties":[5],"of":[6,43,48,58,68,87,109,248,277,294],"sterols":[7],"and":[8,38,52,66,80,102,107,116,135,146,214,230,252,305,321,331],"related":[9],"species,":[10],"an":[11,274],"all\u2010atom":[12],"Class":[13,349],"II":[14],"force":[15,26,236,352],"field":[16,27,237,353],"has":[17,31],"been":[18,32],"derived":[19],"based":[20],"on":[21,245],"recently":[23],"reported":[24],"CFF93":[25],"for":[28,129,133,137,176,205,211,217,221,227,233,356],"hydrocarbons.":[29],"It":[30,172,256],"tested":[33],"using":[34],"both":[35,177],"energy":[36,75,193],"minimization":[37],"molecular":[39],"dynamics":[40],"(MD)":[41],"simulations":[42,71],"low\u2010temperature":[45],"neutron\u2010diffraction":[46],"structure":[47,57],"cholesteryl":[49,91,212,228,250,261],"acetate":[50,213,229],"crystals":[51],"X\u2010ray":[54],"diffraction":[55],"crystal":[56,70,342],"cholesterol.":[59],"Thus":[60],"these":[61],"studies":[62],"test":[63],"techniques":[65],"limitations":[67],"high\u2010accuracy":[69],"as":[72,315,326],"well.":[73],"Employing":[74],"minimization,":[76],"all":[77],"cell":[78],"vectors":[79],"volumes":[81],"were":[82,183],"reproduced":[83],"to":[84,157,241,311],"within":[85],"2.4%":[86],"experimental":[88,103,147,189],"values.":[89],"For":[90,139],"acetate,":[92],"root":[94],"mean":[95],"square":[96],"(rms)":[97],"deviations":[98,122,199],"between":[99,143],"calculated":[101,145],"bond":[104,130],"lengths,":[105],"angles,":[106],"torsions":[108],"nonhydrogen":[110],"atoms":[111,158],"are":[112,123,203,300,354],"0.013":[113],"\u00c5,":[114],"1.2\u00b0,":[115],"2.4\u00b0,":[117],"respectively.":[118],"The":[119,235],"corresponding":[120],"maximum":[121],"also":[124],"very":[125],"small:":[126],"0.027":[127],"\u00c5":[128,169,210,216,226,232],"length,":[131],"3.2\u00b0":[132],"angle,":[134],"7.6\u00b0":[136],"torsion.":[138],"cholesterol,":[140],"good":[141],"agreement":[142,186,288],"structures":[148,182,208,224],"was":[149,155,173,238,271],"found":[150,174],"only":[151,301],"when":[152],"comparison":[154],"limited":[156],"with":[159,187,289],"relatively":[160],"small":[161],"thermal":[162],"factors":[163],"(":[164],"B":[165],"eq":[166],"&lt;":[167],"15":[168],"2":[170],").":[171],"that":[175,259,298,306],"systems,":[178],"MD":[180,275],"averaged":[181],"in":[184,200,282,287],"better":[185],"ones":[190],"than":[191,219,325],"minimized":[194,223],"structures,":[195],"since":[196,266],"rms":[198],"atom":[201],"positions":[202],"smaller":[204],"MD\u2010averaged":[207],"(0.064":[209],"0.152":[215],"cholesterol)":[218],"those":[220],"(0.178":[225],"0.189":[231],"cholesterol).":[234],"then":[239],"applied":[240],"isolated":[242],"molecules":[243],"focusing":[244],"rigidity":[247],"ring":[251,262],"cholesterol\u2013cholesterol":[253,295],"interaction":[254],"energies.":[255],"is":[257,263,308],"concluded":[258],"fairly":[264],"rigid":[265],"no":[267],"major":[268],"conformational":[269],"change":[270],"observed":[272],"during":[273],"simulation":[276],"a":[278,317,347],"single":[279],"cholesterol":[280],"molecule":[281,314],"vacuo":[283],"at":[284],"500":[285],"K,":[286],"condensed":[290],"phase":[291],"experiments.":[292],"Calculations":[293],"pairs":[296],"suggest":[297],"there":[299],"four":[302],"low\u2010energy":[303],"configurations":[304],"it":[307],"more":[309],"useful":[310],"describe":[312],"each":[313],"having":[316,327],"plane":[318],"(flat":[319],"face)":[320],"two":[322,328],"grooves":[323],"rather":[324],"(one":[329],"flat":[330],"one":[332],"rough)":[333],"faces.":[334],"This":[335],"provides":[336],"some":[337],"insight":[338],"into":[339],"equilibrium":[341],"structures.":[343],"Limited":[344],"results":[345],"from":[346],"modified":[348],"I":[350],"(CVFF)":[351],"presented":[355],"comparison.":[357],"\u00a9":[358],"1995":[359],"by":[360],"John":[361],"Wiley":[362],"&amp;":[363],"Sons,":[364],"Inc.":[365]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
