{"id":"https://openalex.org/W2001388659","doi":"https://doi.org/10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-o","title":"Structural and energetic relations between ? turns","display_name":"Structural and energetic relations between ? turns","publication_year":1997,"publication_date":"1997-08-01","ids":{"openalex":"https://openalex.org/W2001388659","doi":"https://doi.org/10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-o","mag":"2001388659"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-o","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/A5097360957","display_name":"Kerstin M\ufffdhle","orcid":null},"institutions":[{"id":"https://openalex.org/I926574661","display_name":"Leipzig University","ror":"https://ror.org/03s7gtk40","country_code":"DE","type":"education","lineage":["https://openalex.org/I926574661"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kerstin M\ufffdhle","raw_affiliation_strings":["Institut f\u00fcr Physikalische und Theoretische Chemie, Institut f\u00fcr Analytische Chemie, Fakult\u00e4t f\u00fcr Chemie und Mineralogie, Universit\u00e4t Leipzig, Leipzig, Germany"],"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Physikalische und Theoretische Chemie, Institut f\u00fcr Analytische Chemie, Fakult\u00e4t f\u00fcr Chemie und Mineralogie, Universit\u00e4t Leipzig, Leipzig, Germany","institution_ids":["https://openalex.org/I926574661"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5097772170","display_name":"Martin Gu\ufffdmann","orcid":null},"institutions":[{"id":"https://openalex.org/I926574661","display_name":"Leipzig University","ror":"https://ror.org/03s7gtk40","country_code":"DE","type":"education","lineage":["https://openalex.org/I926574661"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Martin Gu\ufffdmann","raw_affiliation_strings":["Institut f\u00fcr Physikalische und Theoretische Chemie, Institut f\u00fcr Analytische Chemie, Fakult\u00e4t f\u00fcr Chemie und Mineralogie, Universit\u00e4t Leipzig, Leipzig, Germany"],"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Physikalische und Theoretische Chemie, Institut f\u00fcr Analytische Chemie, Fakult\u00e4t f\u00fcr Chemie und Mineralogie, Universit\u00e4t Leipzig, Leipzig, Germany","institution_ids":["https://openalex.org/I926574661"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108707424","display_name":"H.\u2010J. Hofmann","orcid":null},"institutions":[{"id":"https://openalex.org/I926574661","display_name":"Leipzig University","ror":"https://ror.org/03s7gtk40","country_code":"DE","type":"education","lineage":["https://openalex.org/I926574661"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Hans-J\ufffdrg Hofmann","raw_affiliation_strings":["Institut fu\u0308r Biochemie, Fakulta\u0308t fu\u0308r Biowissenschaften, Pharmazie und Psychologie, Universita\u0308t Leipzig, Talstra\u00dfe 33, D-04103 Leipzig, Germany","Institut f\u00fcr Biochemie, Fakult\u00e4t f\u00fcr Biowissenschaften, Pharmazie und Psychologie, Universit\u00e4t Leipzig, Talstra\u00dfe 33, D-04103 Leipzig, Germany"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Biochemie, Fakulta\u0308t fu\u0308r Biowissenschaften, Pharmazie und Psychologie, Universita\u0308t Leipzig, Talstra\u00dfe 33, D-04103 Leipzig, Germany","institution_ids":["https://openalex.org/I926574661"]},{"raw_affiliation_string":"Institut f\u00fcr Biochemie, Fakult\u00e4t f\u00fcr Biowissenschaften, Pharmazie und Psychologie, Universit\u00e4t Leipzig, Talstra\u00dfe 33, D-04103 Leipzig, Germany","institution_ids":["https://openalex.org/I926574661"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5108707424"],"corresponding_institution_ids":["https://openalex.org/I926574661"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.8437,"has_fulltext":false,"cited_by_count":68,"citation_normalized_percentile":{"value":0.85724073,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"18","issue":"11","first_page":"1415","last_page":"1430"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9995999932289124,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9995999932289124,"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/T12748","display_name":"Molecular spectroscopy and chirality","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/T10044","display_name":"Protein Structure and Dynamics","score":0.9993000030517578,"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/chemistry","display_name":"Chemistry","score":0.6935043334960938},{"id":"https://openalex.org/keywords/turn","display_name":"Turn (biochemistry)","score":0.6154348254203796},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.6017476320266724},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5473487377166748},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5231917500495911},{"id":"https://openalex.org/keywords/polarizable-continuum-model","display_name":"Polarizable continuum model","score":0.5223028063774109},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.519538938999176},{"id":"https://openalex.org/keywords/proline","display_name":"Proline","score":0.49805355072021484},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.49063101410865784},{"id":"https://openalex.org/keywords/alanine","display_name":"Alanine","score":0.47566407918930054},{"id":"https://openalex.org/keywords/peptide-bond","display_name":"Peptide bond","score":0.4360054135322571},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.43464455008506775},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"Solvent effects","score":0.36975812911987305},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.3366110622882843},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.32841014862060547},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1870555281639099},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.11641734838485718},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11060628294944763}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6935043334960938},{"id":"https://openalex.org/C85641259","wikidata":"https://www.wikidata.org/wiki/Q290042","display_name":"Turn (biochemistry)","level":2,"score":0.6154348254203796},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.6017476320266724},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5473487377166748},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5231917500495911},{"id":"https://openalex.org/C2776122248","wikidata":"https://www.wikidata.org/wiki/Q3510715","display_name":"Polarizable continuum model","level":4,"score":0.5223028063774109},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.519538938999176},{"id":"https://openalex.org/C2779815552","wikidata":"https://www.wikidata.org/wiki/Q484583","display_name":"Proline","level":3,"score":0.49805355072021484},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.49063101410865784},{"id":"https://openalex.org/C2779856020","wikidata":"https://www.wikidata.org/wiki/Q218642","display_name":"Alanine","level":3,"score":0.47566407918930054},{"id":"https://openalex.org/C31684184","wikidata":"https://www.wikidata.org/wiki/Q33293","display_name":"Peptide bond","level":3,"score":0.4360054135322571},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.43464455008506775},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.36975812911987305},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.3366110622882843},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32841014862060547},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1870555281639099},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.11641734838485718},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11060628294944763},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-o","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":[{"id":"https://openalex.org/F4320322572","display_name":"Studienstiftung des Deutschen Volkes","ror":"https://ror.org/05xwwfy96"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":71,"referenced_works":["https://openalex.org/W1514990","https://openalex.org/W77235736","https://openalex.org/W1527506556","https://openalex.org/W1544623810","https://openalex.org/W1570770065","https://openalex.org/W1586022877","https://openalex.org/W1605897306","https://openalex.org/W1964849872","https://openalex.org/W1968964366","https://openalex.org/W1972526696","https://openalex.org/W1972685072","https://openalex.org/W1972858720","https://openalex.org/W1980164194","https://openalex.org/W1984640820","https://openalex.org/W1985504414","https://openalex.org/W1988891230","https://openalex.org/W1993181211","https://openalex.org/W1994876831","https://openalex.org/W1999221092","https://openalex.org/W2001359543","https://openalex.org/W2001818491","https://openalex.org/W2002659892","https://openalex.org/W2004667213","https://openalex.org/W2005566764","https://openalex.org/W2008372192","https://openalex.org/W2008517160","https://openalex.org/W2008708467","https://openalex.org/W2011414783","https://openalex.org/W2012334384","https://openalex.org/W2012716149","https://openalex.org/W2018436452","https://openalex.org/W2025822492","https://openalex.org/W2030168926","https://openalex.org/W2030400941","https://openalex.org/W2031504050","https://openalex.org/W2034893085","https://openalex.org/W2036012158","https://openalex.org/W2037383234","https://openalex.org/W2038147123","https://openalex.org/W2042381551","https://openalex.org/W2046991281","https://openalex.org/W2051139331","https://openalex.org/W2051614637","https://openalex.org/W2052378293","https://openalex.org/W2055066077","https://openalex.org/W2062981802","https://openalex.org/W2064262385","https://openalex.org/W2064409847","https://openalex.org/W2065809861","https://openalex.org/W2074284005","https://openalex.org/W2079492386","https://openalex.org/W2081532018","https://openalex.org/W2088540183","https://openalex.org/W2094695671","https://openalex.org/W2094966898","https://openalex.org/W2095105223","https://openalex.org/W2095474273","https://openalex.org/W2113403117","https://openalex.org/W2114441129","https://openalex.org/W2116945015","https://openalex.org/W2119544526","https://openalex.org/W2119773680","https://openalex.org/W2144356221","https://openalex.org/W2149469850","https://openalex.org/W2151742149","https://openalex.org/W2162166182","https://openalex.org/W2167260762","https://openalex.org/W2915367047","https://openalex.org/W2984501823","https://openalex.org/W4234848569","https://openalex.org/W4243412793"],"related_works":["https://openalex.org/W2373500229","https://openalex.org/W4362575542","https://openalex.org/W2006850040","https://openalex.org/W2334458704","https://openalex.org/W1965328815","https://openalex.org/W2045098430","https://openalex.org/W1978277198","https://openalex.org/W2621695788","https://openalex.org/W2033140577","https://openalex.org/W2146249934"],"abstract_inverted_index":{"A":[0],"systematic":[1],"quantum":[2,84],"chemical":[3,85],"study":[4],"on":[5,69,77,136,185],"the":[6,11,38,46,70,78,102,108,118,131,137,142,148,162,199],"structure":[7,188],"and":[8,19,51,55,67,92,104,166,177,202],"stability":[9,105,128],"of":[10,14,26,37,59,124,130,144],"major":[12],"types":[13],"\u03b2-turn":[15,110,132,173,181],"structures":[16],"in":[17,147,175,198,203],"peptides":[18],"proteins":[20],"was":[21,73],"performed":[22],"at":[23],"different":[24],"levels":[25],"ab":[27],"initio":[28],"MO":[29],"theory":[30],"(MP2/6-31G*,":[31],"HF/6-31G*,":[32],"HF/3-21G)":[33],"considering":[34],"model":[35],"turns":[36],"general":[39],"type":[40],"Ac(SINGLE":[41],"BOND)Xaa(SINGLE":[42],"BOND)Yaa(SINGLE":[43],"BOND)NHCH3":[44],"with":[45],"amino":[47,138,157,186],"acids":[48,146],"glycine,":[49],"l-":[50],"d-alanine,":[52],"aminoisobutyric":[53],"acid,":[54],"l-proline.":[56],"The":[57,97,127,180],"influence":[58],"correlation":[60],"effects,":[61],"zero-point":[62],"vibration":[63],"energies,":[64,66],"thermal":[65],"entropies":[68],"turn":[71,79,151,163],"formation":[72,164],"examined.":[74],"Solvent":[75],"effects":[76],"stabilities":[80],"were":[81],"estimated":[82],"employing":[83],"continuum":[86,95],"approaches":[87],"(Onsager's":[88],"self-consistent":[89],"reaction":[90],"field":[91],"Tomasi's":[93],"polarizable":[94],"models).":[96],"results":[98],"provide":[99],"insight":[100],"into":[101],"geometry":[103],"relations":[106],"between":[107],"various":[109],"subtypes.":[111],"They":[112],"show":[113],"some":[114],"characteristic":[115],"deviations":[116],"from":[117],"widely":[119],"accepted":[120],"standard":[121],"rotation":[122],"angles":[123],"\u03b2":[125],"turns.":[126],"order":[129],"subtypes":[133,174],"depends":[134],"strongly":[135],"acid":[139,158,187],"type.":[140],"Thus,":[141],"replacement":[143],"l-amino":[145],"two":[149],"conformation-determining":[150],"positions":[152],"by":[153,194,208],"d-":[154],"or":[155],"\u03b1,\u03b1-disubstituted":[156],"residues":[159],"generally":[160],"increases":[161],"tendency":[165],"can":[167,190],"be":[168,191],"used":[169],"to":[170],"favor":[171],"distinct":[172],"peptide":[176],"protein":[178],"design.":[179],"subtype":[182],"preferences,":[183],"depending":[184],"modifications,":[189],"well":[192],"illustrated":[193],"molecular":[195],"dynamics":[196],"simulations":[197],"gas":[200],"phase":[201],"aqueous":[204],"solution.":[205],"\u00a9":[206],"1997":[207,219],"John":[209],"Wiley":[210],"&":[211],"Sons,":[212],"Inc.":[213],"J":[214],"Comput":[215],"Chem":[216],"18:":[217],"1415\u20131430,":[218]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}