{"id":"https://openalex.org/W2011361140","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<821::aid-jcc6>3.0.co;2-u","title":"Peptide models XVI. The identification of selected HCO?L?SER?NH2 conformers via a systematic grid search usingab initio potential energy surfaces","display_name":"Peptide models XVI. The identification of selected HCO?L?SER?NH2 conformers via a systematic grid search usingab initio potential energy surfaces","publication_year":1996,"publication_date":"1996-05-01","ids":{"openalex":"https://openalex.org/W2011361140","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<821::aid-jcc6>3.0.co;2-u","mag":"2011361140"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<821::aid-jcc6>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<821::aid-jcc6>3.0.co;2-u","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/A5109218979","display_name":"Andr\ufffds Perczel","orcid":null},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andr\ufffds Perczel","raw_affiliation_strings":["Department of Biochemistry, University of Oxford, Oxford OX1 2QU, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Oxford, Oxford OX1 2QU, United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111919498","display_name":"\ufffdd\ufffdn Farkas","orcid":null},"institutions":[{"id":"https://openalex.org/I106118109","display_name":"E\u00f6tv\u00f6s Lor\u00e1nd University","ror":"https://ror.org/01jsq2704","country_code":"HU","type":"education","lineage":["https://openalex.org/I106118109"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"\ufffdd\ufffdn Farkas","raw_affiliation_strings":["Institute of Organic Chemistry, E\u00f6tv\u00f6s University Budapest, Budapest, Hungary"],"affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry, E\u00f6tv\u00f6s University Budapest, Budapest, Hungary","institution_ids":["https://openalex.org/I106118109"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062087824","display_name":"Imre G. Csizmadia","orcid":"https://orcid.org/0000-0002-4027-1046"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Imre G. Csizmadia","raw_affiliation_strings":["Department of Chemistry, University of Toronto, Toronto, Ontario, M5S 1A1 Canada","Department of Chemistry, University of Toronto, Toronto, Ontario M5S-1A1, #N#Canada"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Toronto, Toronto, Ontario, M5S 1A1 Canada","institution_ids":["https://openalex.org/I185261750"]},{"raw_affiliation_string":"Department of Chemistry, University of Toronto, Toronto, Ontario M5S-1A1, #N#Canada","institution_ids":["https://openalex.org/I185261750"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5062087824"],"corresponding_institution_ids":["https://openalex.org/I185261750"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.4754,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.81922717,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"17","issue":"7","first_page":"821","last_page":"834"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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":0.9991999864578247,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9990000128746033,"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":0.9961000084877014,"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/ramachandran-plot","display_name":"Ramachandran plot","score":0.9536688327789307},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.9470874071121216},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6578503847122192},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6291422247886658},{"id":"https://openalex.org/keywords/side-chain","display_name":"Side chain","score":0.5254318118095398},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.4732157289981842},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4130017161369324},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.35999608039855957},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2623234987258911},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.22949561476707458},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.04800108075141907}],"concepts":[{"id":"https://openalex.org/C14301744","wikidata":"https://www.wikidata.org/wiki/Q579211","display_name":"Ramachandran plot","level":3,"score":0.9536688327789307},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.9470874071121216},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6578503847122192},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6291422247886658},{"id":"https://openalex.org/C204921945","wikidata":"https://www.wikidata.org/wiki/Q899689","display_name":"Side chain","level":3,"score":0.5254318118095398},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4732157289981842},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4130017161369324},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.35999608039855957},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2623234987258911},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.22949561476707458},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.04800108075141907},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<821::aid-jcc6>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<821::aid-jcc6>3.0.co;2-u","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":[{"display_name":"Affordable and clean energy","score":0.800000011920929,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W349983014","https://openalex.org/W1522540331","https://openalex.org/W1544623810","https://openalex.org/W1608363010","https://openalex.org/W1629835029","https://openalex.org/W1881256783","https://openalex.org/W1964536930","https://openalex.org/W1966041739","https://openalex.org/W1975832522","https://openalex.org/W1977232550","https://openalex.org/W1988835590","https://openalex.org/W1993400899","https://openalex.org/W1994876831","https://openalex.org/W2000910854","https://openalex.org/W2004098345","https://openalex.org/W2010095914","https://openalex.org/W2014355769","https://openalex.org/W2021377183","https://openalex.org/W2028993370","https://openalex.org/W2030168926","https://openalex.org/W2040408807","https://openalex.org/W2049902088","https://openalex.org/W2059864841","https://openalex.org/W2060070966","https://openalex.org/W2063222925","https://openalex.org/W2071980752","https://openalex.org/W2077973224","https://openalex.org/W2078667512","https://openalex.org/W2079589162","https://openalex.org/W2081159460","https://openalex.org/W2081197205","https://openalex.org/W2083913105","https://openalex.org/W2091114931","https://openalex.org/W2125276699","https://openalex.org/W2162166182","https://openalex.org/W2178040892","https://openalex.org/W2312871132","https://openalex.org/W2509399085","https://openalex.org/W2984148133","https://openalex.org/W3004797146","https://openalex.org/W3004807563","https://openalex.org/W3005357850","https://openalex.org/W4253153005"],"related_works":["https://openalex.org/W2018067771","https://openalex.org/W2152731590","https://openalex.org/W4246422938","https://openalex.org/W230227022","https://openalex.org/W2031111545","https://openalex.org/W2059521934","https://openalex.org/W1994111383","https://openalex.org/W2044324006","https://openalex.org/W1990209859","https://openalex.org/W1970435430"],"abstract_inverted_index":{"Multidimensional":[0],"conformational":[1],"analysis":[2],"(MDCA)":[3],"predicted":[4],"the":[5,23,51,77,81,89,116],"existence":[6],"of":[7,47,69,76,83,115],"nine":[8],"stable":[9,58],"backbone":[10,59,78,112],"conformations":[11,118],"(\u03b1L,":[12],"\u03b1D,":[13],"\u03b2L,":[14],"\u03b3L,":[15],"\u03b3D,":[16],"\u03b4L,":[17],"\u03b4D,":[18],"\u03f5L,":[19],"and":[20,56],"\u03f5D)":[21],"on":[22],"2D-Ramachandran":[24],"map,":[25],"E":[26],"=":[27,42,87,102],"E(\u03d5,":[28],"\u03c8),":[29],"for":[30],"a":[31],"single":[32],"amino":[33],"acid":[34],"diamide":[35],"(HCONH-CHR-CONH2).":[36],"The":[37],"potential":[38],"energy":[39],"hypersurfaces":[40],"(E":[41],"E[\u03d5,":[43],"\u03c8,":[44],"\u03c71,":[45],"\u03c72])":[46],"For-L-Ser-NH2":[48],"associated":[49,73],"with":[50,74],"\u03b1L-,":[52],"bgr;L-,":[53],"\u03b3L-,":[54],"\u03b4L-,":[55],"\u03f5L-type":[57],"orientations":[60,106],"are":[61],"investigated":[62],"in":[63],"this":[64],"article.":[65],"An":[66],"appropriate":[67],"number":[68],"side-chain":[70],"rotamers":[71],"is":[72],"each":[75],"conformers.":[79],"In":[80],"case":[82],"serine,":[84],"where":[85],"R":[86],"\u2212CH2OH,":[88],"two":[90],"sidechain":[91,105,117],"torsional":[92],"angles":[93],"(\u03c71,":[94],"\u03c72)":[95],"should":[96],"lead":[97],"to":[98,108],"3":[99,101],"*":[100],"9":[103],"different":[104],"according":[107],"MDCA.":[109],"For":[110],"certain":[111],"structures,":[113],"some":[114],"were":[119],"nonexistent.":[120],"\u00a9":[121],"1996":[122],"by":[123],"John":[124],"Wiley":[125],"&":[126],"Sons,":[127],"Inc.":[128]},"counts_by_year":[{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
