{"id":"https://openalex.org/W2090386216","doi":"https://doi.org/10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-p","title":"Molecular mechanics calculations of conjugated amides and anab initio investigation of acrylamide and its ?-amino derivative: Conformational analysis and rotational barriers","display_name":"Molecular mechanics calculations of conjugated amides and anab initio investigation of acrylamide and its ?-amino derivative: Conformational analysis and rotational barriers","publication_year":1996,"publication_date":"1996-03-01","ids":{"openalex":"https://openalex.org/W2090386216","doi":"https://doi.org/10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-p","mag":"2090386216"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-p","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/A5044480785","display_name":"Ulf Berg","orcid":"https://orcid.org/0000-0001-9030-9156"},"institutions":[{"id":"https://openalex.org/I187531555","display_name":"Lund University","ror":"https://ror.org/012a77v79","country_code":"SE","type":"education","lineage":["https://openalex.org/I187531555"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Ulf Berg","raw_affiliation_strings":["Organic Chemistry 1, Chemical Center, Lund University, P.O. Box 124, S-22100 Lund, Sweden"],"affiliations":[{"raw_affiliation_string":"Organic Chemistry 1, Chemical Center, Lund University, P.O. Box 124, S-22100 Lund, Sweden","institution_ids":["https://openalex.org/I187531555"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038858451","display_name":"Nina Bladh","orcid":null},"institutions":[{"id":"https://openalex.org/I187531555","display_name":"Lund University","ror":"https://ror.org/012a77v79","country_code":"SE","type":"education","lineage":["https://openalex.org/I187531555"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Nina Bladh","raw_affiliation_strings":["Organic Chemistry 1, Chemical Center, Lund University, P.O. Box 124, S-22100 Lund, Sweden"],"affiliations":[{"raw_affiliation_string":"Organic Chemistry 1, Chemical Center, Lund University, P.O. Box 124, S-22100 Lund, Sweden","institution_ids":["https://openalex.org/I187531555"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5044480785"],"corresponding_institution_ids":["https://openalex.org/I187531555"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.15430428,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"17","issue":"4","first_page":"396","last_page":"408"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9997000098228455,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9997000098228455,"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/T14068","display_name":"Organic and Inorganic Chemical Reactions","score":0.9966999888420105,"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":0.996399998664856,"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/conjugated-system","display_name":"Conjugated system","score":0.7798529267311096},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7561683654785156},{"id":"https://openalex.org/keywords/amide","display_name":"Amide","score":0.7339275479316711},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6023814082145691},{"id":"https://openalex.org/keywords/nitrogen-atom","display_name":"Nitrogen atom","score":0.5792781710624695},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.5588536858558655},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.551497757434845},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.5268948078155518},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5266314148902893},{"id":"https://openalex.org/keywords/nicotinamide","display_name":"Nicotinamide","score":0.4957972466945648},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.43054550886154175},{"id":"https://openalex.org/keywords/nicotinamide-adenine-dinucleotide","display_name":"Nicotinamide adenine dinucleotide","score":0.411593496799469},{"id":"https://openalex.org/keywords/nad-kinase","display_name":"NAD+ kinase","score":0.3237581253051758},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.30199331045150757},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.20813488960266113},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.20728036761283875},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.14139309525489807},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.09966427087783813},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.060411274433135986}],"concepts":[{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.7798529267311096},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7561683654785156},{"id":"https://openalex.org/C2778439535","wikidata":"https://www.wikidata.org/wiki/Q188777","display_name":"Amide","level":2,"score":0.7339275479316711},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6023814082145691},{"id":"https://openalex.org/C2993420144","wikidata":"https://www.wikidata.org/wiki/Q627","display_name":"Nitrogen atom","level":3,"score":0.5792781710624695},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.5588536858558655},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.551497757434845},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.5268948078155518},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5266314148902893},{"id":"https://openalex.org/C2779728014","wikidata":"https://www.wikidata.org/wiki/Q192423","display_name":"Nicotinamide","level":3,"score":0.4957972466945648},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.43054550886154175},{"id":"https://openalex.org/C2776901170","wikidata":"https://www.wikidata.org/wiki/Q12499775","display_name":"Nicotinamide adenine dinucleotide","level":4,"score":0.411593496799469},{"id":"https://openalex.org/C75520062","wikidata":"https://www.wikidata.org/wiki/Q15321392","display_name":"NAD+ kinase","level":3,"score":0.3237581253051758},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.30199331045150757},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.20813488960266113},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.20728036761283875},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.14139309525489807},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.09966427087783813},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.060411274433135986},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-p","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-p","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/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"},{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1965074449","https://openalex.org/W1968604985","https://openalex.org/W1976073667","https://openalex.org/W1978872664","https://openalex.org/W1986230696","https://openalex.org/W2005094389","https://openalex.org/W2009934422","https://openalex.org/W2012479504","https://openalex.org/W2013921704","https://openalex.org/W2030253029","https://openalex.org/W2033845498","https://openalex.org/W2049583706","https://openalex.org/W2052350099","https://openalex.org/W2054608361","https://openalex.org/W2056334050","https://openalex.org/W2064262385","https://openalex.org/W2071054394","https://openalex.org/W2085584165","https://openalex.org/W2093112645","https://openalex.org/W2131952549","https://openalex.org/W2202071152","https://openalex.org/W2943419509","https://openalex.org/W2949561231","https://openalex.org/W3024565997"],"related_works":["https://openalex.org/W1968121519","https://openalex.org/W2007369531","https://openalex.org/W1996733108","https://openalex.org/W1988279278","https://openalex.org/W2182607276","https://openalex.org/W2464329594","https://openalex.org/W2081461182","https://openalex.org/W4294771207","https://openalex.org/W1965400474","https://openalex.org/W2006740871"],"abstract_inverted_index":{"Conformations":[0],"and":[1,10,57,62,72,100,108,117,126],"rotational":[2],"barriers":[3],"in":[4],"a":[5,17],"series":[6],"of":[7,29,60],"conjugated":[8,31,91,119],"primary":[9,116],"tertiary":[11,118],"amides":[12,120],"have":[13,50,66],"been":[14,51,67,87],"analyzed":[15],"by":[16,33,132],"modified":[18],"MM2(91)":[19],"force":[20,81,84],"field,":[21],"which":[22],"treats":[23],"the":[24,30,35,39,47,54,79],"amide":[25],"nitrogen":[26],"as":[27,94],"part":[28],"system":[32],"redefining":[34],"atom":[36],"type":[37],"for":[38,78],"nitrogen.":[40],"Ab":[41],"initio":[42],"molecular":[43],"orbital":[44],"calculations":[45],"at":[46],"MP2/6-31G*":[48],"level":[49],"performed":[52],"on":[53],"stable":[55],"conformers":[56],"transition":[58],"structures":[59],"acrylamide":[61],"\u03b2-trans-aminoacrylamide.":[63],"The":[64,83,112],"results":[65],"used,":[68],"with":[69,121],"published":[70],"experimental":[71],"computational":[73],"data,":[74],"to":[75,89,123],"generate":[76],"parameters":[77],"MM2":[80],"field.":[82],"field":[85],"has":[86],"applied":[88],"various":[90],"amides,":[92],"such":[93],"reduced":[95],"nicotinamide":[96],"adenine":[97],"dinucleotide":[98],"(NADH)":[99],"NAD+":[101],"analogues,":[102],"nicotinamide,":[103],"urea,":[104],"vinylogous":[105],"urea":[106],"derivatives,":[107],"nucleic":[109],"acid":[110],"bases.":[111],"fundamental":[113],"difference":[114],"between":[115],"respect":[122],"both":[124],"conformation":[125],"barrier":[127],"is":[128],"highlighted.":[129],"\u00a9":[130],"1996":[131],"John":[133],"Wiley":[134],"&":[135],"Sons,":[136],"Inc.":[137]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
