{"id":"https://openalex.org/W2000752713","doi":"https://doi.org/10.1002/jcc.540150206","title":"Rationalizing nuclear overhauser effect data for compounds adopting multiple\u2010solution conformations","display_name":"Rationalizing nuclear overhauser effect data for compounds adopting multiple\u2010solution conformations","publication_year":1994,"publication_date":"1994-02-01","ids":{"openalex":"https://openalex.org/W2000752713","doi":"https://doi.org/10.1002/jcc.540150206","mag":"2000752713"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150206","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150206","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/A5031539146","display_name":"Mark J. Forster","orcid":null},"institutions":[{"id":"https://openalex.org/I65163767","display_name":"National Institute for Biological Standards and Control","ror":"https://ror.org/03dnc6n82","country_code":"GB","type":"facility","lineage":["https://openalex.org/I65163767"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Mark J. Forster","raw_affiliation_strings":["National Institute for Biological Standards and Control, Blanche Lane, South Mimms, Hertfordshire EN6 3QG, UK"],"affiliations":[{"raw_affiliation_string":"National Institute for Biological Standards and Control, Blanche Lane, South Mimms, Hertfordshire EN6 3QG, UK","institution_ids":["https://openalex.org/I65163767"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066607321","display_name":"Barbara Mulloy","orcid":"https://orcid.org/0000-0003-3894-7622"},"institutions":[{"id":"https://openalex.org/I65163767","display_name":"National Institute for Biological Standards and Control","ror":"https://ror.org/03dnc6n82","country_code":"GB","type":"facility","lineage":["https://openalex.org/I65163767"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Barbara Mulloy","raw_affiliation_strings":["National Institute for Biological Standards and Control, Blanche Lane, South Mimms, Hertfordshire EN6 3QG, UK"],"affiliations":[{"raw_affiliation_string":"National Institute for Biological Standards and Control, Blanche Lane, South Mimms, Hertfordshire EN6 3QG, UK","institution_ids":["https://openalex.org/I65163767"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5031539146"],"corresponding_institution_ids":["https://openalex.org/I65163767"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.075,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.70087336,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"15","issue":"2","first_page":"155","last_page":"161"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9994999766349792,"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"}},"topics":[{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9994999766349792,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9987999796867371,"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/T12381","display_name":"Electron Spin Resonance Studies","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/conformational-isomerism","display_name":"Conformational isomerism","score":0.9806746244430542},{"id":"https://openalex.org/keywords/nuclear-overhauser-effect","display_name":"Nuclear Overhauser effect","score":0.70180344581604},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.676101565361023},{"id":"https://openalex.org/keywords/coupling-constant","display_name":"Coupling constant","score":0.6310437917709351},{"id":"https://openalex.org/keywords/relaxation","display_name":"Relaxation (psychology)","score":0.6114331483840942},{"id":"https://openalex.org/keywords/population","display_name":"Population","score":0.518562376499176},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5134811997413635},{"id":"https://openalex.org/keywords/derivative","display_name":"Derivative (finance)","score":0.4862762689590454},{"id":"https://openalex.org/keywords/proton","display_name":"Proton","score":0.45463696122169495},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance","display_name":"Nuclear magnetic resonance","score":0.42636966705322266},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance-spectroscopy","display_name":"Nuclear magnetic resonance spectroscopy","score":0.39995741844177246},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.30197763442993164},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2561703324317932},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.18305176496505737},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09558886289596558},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08977916836738586}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.9806746244430542},{"id":"https://openalex.org/C119851462","wikidata":"https://www.wikidata.org/wiki/Q901095","display_name":"Nuclear Overhauser effect","level":3,"score":0.70180344581604},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.676101565361023},{"id":"https://openalex.org/C183276030","wikidata":"https://www.wikidata.org/wiki/Q1193095","display_name":"Coupling constant","level":2,"score":0.6310437917709351},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.6114331483840942},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.518562376499176},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5134811997413635},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.4862762689590454},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.45463696122169495},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.42636966705322266},{"id":"https://openalex.org/C66974803","wikidata":"https://www.wikidata.org/wiki/Q10359898","display_name":"Nuclear magnetic resonance spectroscopy","level":2,"score":0.39995741844177246},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.30197763442993164},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2561703324317932},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18305176496505737},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09558886289596558},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08977916836738586},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","level":1,"score":0.0},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C149923435","wikidata":"https://www.wikidata.org/wiki/Q37732","display_name":"Demography","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150206","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150206","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":33,"referenced_works":["https://openalex.org/W1522540331","https://openalex.org/W1968488748","https://openalex.org/W1970506801","https://openalex.org/W1971335065","https://openalex.org/W1979137887","https://openalex.org/W1992999462","https://openalex.org/W1995412269","https://openalex.org/W1996911308","https://openalex.org/W1997203824","https://openalex.org/W2000429350","https://openalex.org/W2006422372","https://openalex.org/W2015760654","https://openalex.org/W2022935487","https://openalex.org/W2025717854","https://openalex.org/W2026218844","https://openalex.org/W2029598739","https://openalex.org/W2038212786","https://openalex.org/W2038378034","https://openalex.org/W2043469852","https://openalex.org/W2044815019","https://openalex.org/W2056621366","https://openalex.org/W2057637919","https://openalex.org/W2059138892","https://openalex.org/W2059480527","https://openalex.org/W2069226687","https://openalex.org/W2085317137","https://openalex.org/W2123239517","https://openalex.org/W2271693112","https://openalex.org/W2312871132","https://openalex.org/W2470665661","https://openalex.org/W2893921512","https://openalex.org/W3004423145","https://openalex.org/W4241688803"],"related_works":["https://openalex.org/W3150982967","https://openalex.org/W2000752713","https://openalex.org/W1599055883","https://openalex.org/W2032227844","https://openalex.org/W2051831970","https://openalex.org/W1517538992","https://openalex.org/W1999832360","https://openalex.org/W2923404749","https://openalex.org/W2891301307","https://openalex.org/W2265545515"],"abstract_inverted_index":{"Abstract":[0],"An":[1],"algorithm":[2],"is":[3,23,57,85,97],"described":[4],"for":[5,31,64,106,183],"refining":[6],"the":[7,27,32,55,65,113,123,160,174,177,180],"populations":[8,114,139],"of":[9,12,34,42,54,115,118],"a":[10,39,60,75,88,116],"set":[11,33,117],"multiple\u2010solution":[13],"conformers":[14,37,181],"using":[15,87,148],"experimental":[16],"nuclear":[17,149],"Overhauser":[18],"effects":[19],"(nOes).":[20],"The":[21,50,81,103,138,164],"method":[22,161],"based":[24],"upon":[25],"representing":[26],"effective":[28],"relaxation":[29,43],"matrix":[30],"interconverting":[35],"proposed":[36],"as":[38],"linear":[40],"combination":[41],"matrices":[44],"(LCORMs)":[45],"due":[46],"to":[47,99,111,144,159],"each":[48],"conformer.":[49],"conformer":[51],"population":[52],"derivative":[53,69],"nOe":[56,83,168],"derived":[58,141],"from":[59],"Taylor":[61],"series":[62],"expression":[63],"calculated":[66],"nOe.":[67],"This":[68],"may":[70],"then":[71],"be":[72,185],"used":[73,110,182],"in":[74],"standard":[76],"nonlinear":[77],"least\u2010squares":[78],"refinement":[79],"procedure.":[80],"LCORM":[82],"procedure":[84],"tested":[86],"monosaccharide":[89],"system,":[90],"1\u2010":[91],"O":[92],"\u2010methyl\u2010\u03b1\u2010":[93],"L":[94],"\u2010iduronate,":[95],"that":[96,179],"known":[98],"exhibit":[100],"conformational":[101],"variability.":[102],"measured":[104],"nOes":[105],"this":[107],"system":[108],"are":[109,142,162],"refine":[112],"three":[119],"static":[120],"conformers,":[121],"namely,":[122],"1":[124,130],"C":[125,129],"4":[126,128],",":[127,131],"and":[132,169],"2":[133],"S":[134],"0":[135],"ring":[136],"conformers.":[137],"thus":[140],"compared":[143],"those":[145],"previously":[146],"obtained":[147],"magnetic":[150],"resonance":[151],"proton\u2010proton":[152],"coupling":[153,170],"constant":[154,171],"information.":[155],"Two":[156],"possible":[157],"extensions":[158],"discussed:":[163],"first":[165],"uses":[166],"combined":[167],"data":[172],"while":[173],"second":[175],"removes":[176],"restrictions":[178],"fitting":[184],"rigid":[186],"entities.":[187],"\u00a9":[188],"1994":[189],"by":[190],"John":[191],"Wiley":[192],"&":[193],"Sons,":[194],"Inc.":[195]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}