{"id":"https://openalex.org/W2159135005","doi":"https://doi.org/10.1002/jcc.540160807","title":"A comprehensive study of the rotational energy profiles of organic systems by <i>ab initio</i> MO theory, forming a basis for peptide torsional parameters","display_name":"A comprehensive study of the rotational energy profiles of organic systems by <i>ab initio</i> MO theory, forming a basis for peptide torsional parameters","publication_year":1995,"publication_date":"1995-08-01","ids":{"openalex":"https://openalex.org/W2159135005","doi":"https://doi.org/10.1002/jcc.540160807","mag":"2159135005"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160807","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160807","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/A5028719276","display_name":"David S. Maxwell","orcid":"https://orcid.org/0000-0001-5926-8501"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David S. Maxwell","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06511"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06511","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080825811","display_name":"Julian Tirado\u2010Rives","orcid":"https://orcid.org/0000-0001-7330-189X"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Julian Tirado\u2010Rives","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06511"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06511","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053850265","display_name":"William L. Jorgensen","orcid":"https://orcid.org/0000-0002-3993-9520"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"William L. Jorgensen","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06511"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06511","institution_ids":["https://openalex.org/I32971472"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5053850265"],"corresponding_institution_ids":["https://openalex.org/I32971472"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.9869,"has_fulltext":false,"cited_by_count":72,"citation_normalized_percentile":{"value":0.91591834,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"16","issue":"8","first_page":"984","last_page":"1010"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991999864578247,"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"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9988999962806702,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9975000023841858,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/dihedral-angle","display_name":"Dihedral angle","score":0.8418717384338379},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.8016675710678101},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.6155189871788025},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5142316222190857},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5055451393127441},{"id":"https://openalex.org/keywords/symmetry","display_name":"Symmetry (geometry)","score":0.49612101912498474},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4785928428173065},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.44532081484794617},{"id":"https://openalex.org/keywords/organic-molecules","display_name":"Organic molecules","score":0.43208423256874084},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.4309161305427551},{"id":"https://openalex.org/keywords/internal-rotation","display_name":"Internal rotation","score":0.41847527027130127},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4132119119167328},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.37891125679016113},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2457118034362793},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1338265836238861},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.12962237000465393},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.08407378196716309},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.06356871128082275},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.053481996059417725}],"concepts":[{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.8418717384338379},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.8016675710678101},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6155189871788025},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5142316222190857},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5055451393127441},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.49612101912498474},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4785928428173065},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.44532081484794617},{"id":"https://openalex.org/C2984497647","wikidata":"https://www.wikidata.org/wiki/Q174211","display_name":"Organic molecules","level":3,"score":0.43208423256874084},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.4309161305427551},{"id":"https://openalex.org/C2994254730","wikidata":"https://www.wikidata.org/wiki/Q264251","display_name":"Internal rotation","level":2,"score":0.41847527027130127},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4132119119167328},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.37891125679016113},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2457118034362793},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1338265836238861},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.12962237000465393},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.08407378196716309},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06356871128082275},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.053481996059417725},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160807","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160807","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":0.8999999761581421,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W618645870","https://openalex.org/W627398781","https://openalex.org/W1480474972","https://openalex.org/W1538594950","https://openalex.org/W1592718646","https://openalex.org/W1920085256","https://openalex.org/W1965737335","https://openalex.org/W1967539639","https://openalex.org/W1970338774","https://openalex.org/W1970451240","https://openalex.org/W1975968564","https://openalex.org/W1979046104","https://openalex.org/W1984056245","https://openalex.org/W1986230696","https://openalex.org/W1991189249","https://openalex.org/W1995200768","https://openalex.org/W2002439906","https://openalex.org/W2004774498","https://openalex.org/W2005586076","https://openalex.org/W2016295834","https://openalex.org/W2017050556","https://openalex.org/W2020653910","https://openalex.org/W2021623191","https://openalex.org/W2022792651","https://openalex.org/W2023590410","https://openalex.org/W2027585865","https://openalex.org/W2029142405","https://openalex.org/W2029768476","https://openalex.org/W2035199159","https://openalex.org/W2041189078","https://openalex.org/W2044053640","https://openalex.org/W2045259048","https://openalex.org/W2053742032","https://openalex.org/W2053772658","https://openalex.org/W2064262385","https://openalex.org/W2066196541","https://openalex.org/W2067041906","https://openalex.org/W2074125371","https://openalex.org/W2074227246","https://openalex.org/W2077042715","https://openalex.org/W2077790391","https://openalex.org/W2080552737","https://openalex.org/W2083738196","https://openalex.org/W2084189499","https://openalex.org/W2084965106","https://openalex.org/W2090669391","https://openalex.org/W2093017510","https://openalex.org/W2094468099","https://openalex.org/W2107763310","https://openalex.org/W2114918561","https://openalex.org/W2115295464","https://openalex.org/W2123677014","https://openalex.org/W2144350761","https://openalex.org/W2145802606","https://openalex.org/W2149625941","https://openalex.org/W2150084387","https://openalex.org/W2162166182","https://openalex.org/W2170507872","https://openalex.org/W2943419509","https://openalex.org/W2952382270","https://openalex.org/W4205669956","https://openalex.org/W4236364931","https://openalex.org/W4249259137"],"related_works":["https://openalex.org/W2128884622","https://openalex.org/W2112380088","https://openalex.org/W1715467939","https://openalex.org/W4318816969","https://openalex.org/W2161756346","https://openalex.org/W2075921262","https://openalex.org/W2011865610","https://openalex.org/W2949691987","https://openalex.org/W1998392640","https://openalex.org/W1964334027"],"abstract_inverted_index":{"Abstract":[0],"Ab":[1],"initio":[2],"molecular":[3],"orbital":[4],"calculations":[5],"have":[6],"been":[7],"carried":[8],"out":[9],"on":[10],"over":[11],"50":[12],"model":[13],"organic":[14],"molecules":[15,78],"and":[16,56],"ions":[17],"to":[18],"provide":[19],"the":[20,24,42,63,67,70,77],"data":[21],"necessary":[22],"in":[23,49],"determination":[25],"of":[26,59,69,76],"torsional":[27],"parameters":[28],"for":[29],"a":[30],"force":[31],"field":[32],"involving":[33],"polypeptides.":[34],"The":[35,45],"rotational":[36],"energy":[37],"profiles":[38],"were":[39,47,79],"obtained":[40],"at":[41,62],"HF/6\u201031G*//HF/6\u201031G*":[43],"level.":[44,65],"results":[46],"supported,":[48],"many":[50],"cases,":[51],"by":[52,88],"full":[53],"geometry":[54],"optimizations":[55],"with":[57,82],"consideration":[58],"correlation":[60],"corrections":[61],"MP2":[64],"With":[66],"exception":[68],"dihedral":[71],"angle":[72],"being":[73],"studied,":[74],"all":[75],"fully":[80],"optimized":[81],"C":[83],"1":[84],"symmetry.":[85],"\u00a9":[86],"1995":[87],"John":[89],"Wiley":[90],"&amp;":[91],"Sons,":[92],"Inc.":[93]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}