{"id":"https://openalex.org/W3213872058","doi":"https://doi.org/10.1021/acs.jcim.1c00773","title":"Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation","display_name":"Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation","publication_year":2021,"publication_date":"2021-11-11","ids":{"openalex":"https://openalex.org/W3213872058","doi":"https://doi.org/10.1021/acs.jcim.1c00773","mag":"3213872058","pmid":"https://pubmed.ncbi.nlm.nih.gov/34762416"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00773","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00773","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.1c00773","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086629440","display_name":"J. San Fabi\u00e1n","orcid":"https://orcid.org/0000-0002-3824-8277"},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jes\u00fas San Fabi\u00e1n","raw_affiliation_strings":["Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063931903","display_name":"I. Ema","orcid":"https://orcid.org/0000-0002-3003-213X"},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ignacio Ema","raw_affiliation_strings":["Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103627714","display_name":"Salama Omar","orcid":null},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Salama Omar","raw_affiliation_strings":["Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017047972","display_name":"Jos\u00e9 M. Garc\u0131\u0301a de la Vega","orcid":"https://orcid.org/0000-0002-1940-422X"},"institutions":[{"id":"https://openalex.org/I63634437","display_name":"Universidad Aut\u00f3noma de Madrid","ror":"https://ror.org/01cby8j38","country_code":"ES","type":"education","lineage":["https://openalex.org/I63634437"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Jose Manuel Garc\u00eda de la Vega","raw_affiliation_strings":["Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"],"raw_orcid":"https://orcid.org/0000-0002-1940-422X","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica F\u00edsica Aplicada, Facultad de Ciencias, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain","institution_ids":["https://openalex.org/I63634437"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5017047972"],"corresponding_institution_ids":["https://openalex.org/I63634437"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":{"value":5000,"currency":"USD","value_usd":5000},"fwci":0.2238,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.50108901,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"61","issue":"12","first_page":"6012","last_page":"6023"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9998999834060669,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9987999796867371,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.998199999332428,"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/dipeptide","display_name":"Dipeptide","score":0.727534830570221},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.7238437533378601},{"id":"https://openalex.org/keywords/vicinal","display_name":"Vicinal","score":0.6864892840385437},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6280213594436646},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5379692912101746},{"id":"https://openalex.org/keywords/side-chain","display_name":"Side chain","score":0.4999809265136719},{"id":"https://openalex.org/keywords/residue","display_name":"Residue (chemistry)","score":0.4256936013698578},{"id":"https://openalex.org/keywords/population","display_name":"Population","score":0.410689115524292},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.36111193895339966},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.34101712703704834},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.32423269748687744},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.14979800581932068},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.14342358708381653},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.09038853645324707}],"concepts":[{"id":"https://openalex.org/C2779138802","wikidata":"https://www.wikidata.org/wiki/Q418602","display_name":"Dipeptide","level":3,"score":0.727534830570221},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.7238437533378601},{"id":"https://openalex.org/C121349320","wikidata":"https://www.wikidata.org/wiki/Q285851","display_name":"Vicinal","level":2,"score":0.6864892840385437},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6280213594436646},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5379692912101746},{"id":"https://openalex.org/C204921945","wikidata":"https://www.wikidata.org/wiki/Q899689","display_name":"Side chain","level":3,"score":0.4999809265136719},{"id":"https://openalex.org/C2781338088","wikidata":"https://www.wikidata.org/wiki/Q903495","display_name":"Residue (chemistry)","level":2,"score":0.4256936013698578},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.410689115524292},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.36111193895339966},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.34101712703704834},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32423269748687744},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.14979800581932068},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14342358708381653},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.09038853645324707},{"id":"https://openalex.org/C149923435","wikidata":"https://www.wikidata.org/wiki/Q37732","display_name":"Demography","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004151","descriptor_name":"Dipeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.1c00773","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00773","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:34762416","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34762416","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 chemical information and modeling","raw_type":"Journal Article"},{"id":"pmh:oai:repositorio.uam.es:10486/700592","is_oa":true,"landing_page_url":"http://hdl.handle.net/10486/700592","pdf_url":"https://repositorio.uam.es/bitstream/10486/700592/3/toward_sanfabian_JCIM_2021.pdf","source":{"id":"https://openalex.org/S4306400964","display_name":"Biblos-e Archivo (Universidad Aut\u00f3noma de Madrid)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I63634437","host_organization_name":"Universidad Aut\u00f3noma de Madrid","host_organization_lineage":["https://openalex.org/I63634437"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"research article"},{"id":"pmh:oai:pubmedcentral.nih.gov:8715507","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8715507","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c00773","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00773","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W108500477","https://openalex.org/W242601657","https://openalex.org/W628842623","https://openalex.org/W1508697289","https://openalex.org/W1948887231","https://openalex.org/W1969256423","https://openalex.org/W1990719397","https://openalex.org/W1995159006","https://openalex.org/W1998815163","https://openalex.org/W2000232506","https://openalex.org/W2006425947","https://openalex.org/W2012363425","https://openalex.org/W2013665722","https://openalex.org/W2023271753","https://openalex.org/W2025786614","https://openalex.org/W2028725729","https://openalex.org/W2033990154","https://openalex.org/W2036372408","https://openalex.org/W2045515495","https://openalex.org/W2049902088","https://openalex.org/W2050305437","https://openalex.org/W2053149135","https://openalex.org/W2058504095","https://openalex.org/W2063830325","https://openalex.org/W2087786915","https://openalex.org/W2094642658","https://openalex.org/W2106648157","https://openalex.org/W2130479394","https://openalex.org/W2143981217","https://openalex.org/W2152107372","https://openalex.org/W2311509164","https://openalex.org/W2321912578","https://openalex.org/W2334211226","https://openalex.org/W2468616136","https://openalex.org/W2478184427","https://openalex.org/W2909638144","https://openalex.org/W2947693384","https://openalex.org/W2959005586","https://openalex.org/W2968494487","https://openalex.org/W3014576393","https://openalex.org/W3020957661","https://openalex.org/W3127173909","https://openalex.org/W3136918052","https://openalex.org/W3176076180","https://openalex.org/W4239534031"],"related_works":["https://openalex.org/W652365381","https://openalex.org/W2056309639","https://openalex.org/W2023220233","https://openalex.org/W2332230985","https://openalex.org/W1977806348","https://openalex.org/W4249519766","https://openalex.org/W2091648007","https://openalex.org/W2014519726","https://openalex.org/W2064314890","https://openalex.org/W2053887508"],"abstract_inverted_index":{"torsion":[0],"angles":[1],"have":[2,136],"been":[3],"studied":[4],"to":[5,19,40,108],"predict":[6],"the":[7,21,58,70,90,96,142],"conformations":[8],"of":[9,23,69,144],"protein":[10],"side":[11],"chains.":[12],"An":[13],"efficient":[14],"computational":[15],"procedure":[16],"is":[17,38,106],"developed":[18],"obtain":[20],"conformation":[22,116,139,146],"dipeptides":[24],"through":[25],"theoretical":[26],"and":[27,32,36,47,55,67,72,84,110,117,140],"experimental":[28],"SSCCs,":[29],"Karplus":[30],"equations,":[31],"quantum":[33],"chemistry":[34],"methods,":[35],"it":[37,105],"applied":[39],"three":[41,122],"aliphatic":[42],"hydrophobic":[43],"residues":[44,98,112],"(Val,":[45],"Leu,":[46],"Ile).":[48],"Three":[49],"models":[50],"are":[51,62,78],"proposed:":[52],"unimodal-static,":[53],"trimodal-static-stepped,":[54],"trimodal-static-trigonal,":[56],"where":[57],"most":[59],"important":[60,149],"factors":[61],"incorporated":[63],"(coupled":[64],"nuclei,":[65],"nature":[66],"orientation":[68],"substituents,":[71],"local":[73],"geometric":[74],"properties).":[75],"Our":[76],"results":[77,94],"validated":[79],"by":[80],"comparison":[81],"with":[82,113,119],"NMR":[83],"X-ray":[85],"empirical":[86],"data":[87],"described":[88],"in":[89],"literature,":[91],"obtaining":[92],"successful":[93],"on":[95],"29":[97],"considered.":[99],"Using":[100],"out":[101],"trimodal":[102],"residue":[103],"treatment,":[104],"possible":[107],"detect":[109],"resolve":[111],"a":[114,128,137],"simple":[115],"those":[118],"two":[120],"or":[121],"staggered":[123],"conformers.":[124],"In":[125],"four":[126],"residues,":[127],"deeper":[129],"analysis":[130],"explains":[131],"that":[132,141],"they":[133],"do":[134],"not":[135],"unique":[138],"population":[143],"each":[145],"plays":[147],"an":[148],"role.":[150]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2}],"updated_date":"2026-08-28T12:50:07.497085","created_date":"2025-10-10T00:00:00"}