{"id":"https://openalex.org/W1976740077","doi":"https://doi.org/10.1002/jcc.540140610","title":"Torsional flexing: Conformational searching of cyclic molecules in biased internal coordinate space","display_name":"Torsional flexing: Conformational searching of cyclic molecules in biased internal coordinate space","publication_year":1993,"publication_date":"1993-06-01","ids":{"openalex":"https://openalex.org/W1976740077","doi":"https://doi.org/10.1002/jcc.540140610","mag":"1976740077"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140610","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140610","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/A5074236040","display_name":"Istv\u00e1n Kolossv\u00e1ry","orcid":"https://orcid.org/0000-0002-0424-4577"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Istv\u00e1n Kolossv\u00e1ry","raw_affiliation_strings":["Istva\u0301n Kolossva\u0301ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Wayne C. Guida, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Istv\u00e1n Kolossv\u00e1ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Istva\u0301n Kolossva\u0301ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Wayne C. Guida, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Istv\u00e1n Kolossv\u00e1ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061379138","display_name":"Wayne C. Guida","orcid":"https://orcid.org/0000-0003-3353-4853"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Wayne C. Guida","raw_affiliation_strings":["Istva\u0301n Kolossva\u0301ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Wayne C. Guida, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Istv\u00e1n Kolossv\u00e1ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Istva\u0301n Kolossva\u0301ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Wayne C. Guida, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Istv\u00e1n Kolossv\u00e1ry, Research Department, Pharmaceuticals Division, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5061379138","https://openalex.org/A5074236040"],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.1359,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.93927355,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"14","issue":"6","first_page":"691","last_page":"698"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9973000288009644,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9973000288009644,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/dihedral-angle","display_name":"Dihedral angle","score":0.7854193449020386},{"id":"https://openalex.org/keywords/torsion","display_name":"Torsion (gastropod)","score":0.6976670622825623},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.585476815700531},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.5854620337486267},{"id":"https://openalex.org/keywords/energy-minimization","display_name":"Energy minimization","score":0.45196422934532166},{"id":"https://openalex.org/keywords/distortion","display_name":"Distortion (music)","score":0.45023828744888306},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.4192153215408325},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4190520942211151},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.4168063998222351},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3797341287136078},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3691682815551758},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3432847559452057},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.22563064098358154},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14984866976737976},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.12312108278274536}],"concepts":[{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.7854193449020386},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.6976670622825623},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.585476815700531},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.5854620337486267},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.45196422934532166},{"id":"https://openalex.org/C126780896","wikidata":"https://www.wikidata.org/wiki/Q899871","display_name":"Distortion (music)","level":4,"score":0.45023828744888306},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.4192153215408325},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4190520942211151},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.4168063998222351},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3797341287136078},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3691682815551758},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3432847559452057},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.22563064098358154},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14984866976737976},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.12312108278274536},{"id":"https://openalex.org/C194257627","wikidata":"https://www.wikidata.org/wiki/Q211554","display_name":"Amplifier","level":3,"score":0.0},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0},{"id":"https://openalex.org/C141071460","wikidata":"https://www.wikidata.org/wiki/Q40821","display_name":"Surgery","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C46362747","wikidata":"https://www.wikidata.org/wiki/Q173431","display_name":"CMOS","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140610","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140610","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":0.8899999856948853,"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":41,"referenced_works":["https://openalex.org/W91583098","https://openalex.org/W1548153198","https://openalex.org/W1579761760","https://openalex.org/W1979046104","https://openalex.org/W1987454179","https://openalex.org/W1991340899","https://openalex.org/W1999271199","https://openalex.org/W2003331005","https://openalex.org/W2015573113","https://openalex.org/W2019476648","https://openalex.org/W2039337052","https://openalex.org/W2041345542","https://openalex.org/W2044029564","https://openalex.org/W2045465437","https://openalex.org/W2049078248","https://openalex.org/W2049732399","https://openalex.org/W2051479018","https://openalex.org/W2053333781","https://openalex.org/W2054154028","https://openalex.org/W2064149211","https://openalex.org/W2066224698","https://openalex.org/W2067710402","https://openalex.org/W2071527014","https://openalex.org/W2071760408","https://openalex.org/W2072755732","https://openalex.org/W2076694118","https://openalex.org/W2085774778","https://openalex.org/W2089526089","https://openalex.org/W2092923062","https://openalex.org/W2124459711","https://openalex.org/W2128172847","https://openalex.org/W2131124255","https://openalex.org/W2143536935","https://openalex.org/W2143954925","https://openalex.org/W2148812183","https://openalex.org/W2155430111","https://openalex.org/W2313145048","https://openalex.org/W2314314449","https://openalex.org/W2315820203","https://openalex.org/W2333293311","https://openalex.org/W2461372623"],"related_works":["https://openalex.org/W2023036309","https://openalex.org/W2128884622","https://openalex.org/W2112380088","https://openalex.org/W1715467939","https://openalex.org/W1972863456","https://openalex.org/W2089371831","https://openalex.org/W4318816969","https://openalex.org/W4385077663","https://openalex.org/W2148970764","https://openalex.org/W2011402683"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"new":[2],"stochastic":[3],"(Monte":[4],"Carlo)":[5],"procedure,":[6],"termed":[7],"torsional":[8,38,63,106,110],"flexing,":[9],"has":[10],"been":[11],"devised":[12,118],"for":[13,119],"searching":[14,120],"the":[15,62,77,89,114,121],"conformational":[16,122],"space":[17,123],"of":[18,29,88,124],"cyclic":[19,35,90,126],"molecules.":[20,127],"Torsional":[21],"flexing":[22,39,64,107,111],"causes":[23],"a":[24,30,34,85],"local,":[25],"torsion":[26],"angle\u2010biased,":[27],"distortion":[28],"ring":[31],"bond":[32],"in":[33],"molecule.":[36,91],"Because":[37],"does":[40],"not":[41],"cause":[42],"large":[43],"atomic":[44],"movements,":[45],"even":[46],"when":[47],"it":[48],"is":[49,66,83,112],"applied":[50],"to":[51,68],"several":[52],"bonds":[53],"simultaneously,":[54],"subsequent":[55],"energy":[56,73,81],"minimization":[57,82],"generally":[58],"proceeds":[59],"rapidly.":[60],"Nevertheless,":[61],"method":[65],"prone":[67],"generate":[69],"structures":[70],"that":[71,76,109],"cross":[72],"barriers":[74],"so":[75],"structure":[78],"resulting":[79],"after":[80],"frequently":[84],"different":[86],"conformer":[87],"Conformational":[92],"searches":[93],"on":[94],"cycloheptadecane,":[95],"oxobrefeldin":[96],"A,":[97],"cyclopenta\u2010":[98],"L":[99],"\u2010alanine,":[100],"and":[101],"rifamycin":[102],"SV":[103],"based":[104],"upon":[105],"indicated":[108],"among":[113],"best":[115],"methods":[116],"yet":[117],"flexible":[125],"\u00a9":[128],"1993":[129],"John":[130],"Wiley":[131],"&":[132],"Sons,":[133],"Inc.":[134]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}