{"id":"W2035928876","doi":"10.1139/v00-029","title":"Peptide models XXVII. An exploratory ab initio study on the 21<sup>st</sup> amino acid side-chain conformations of <i>N</i>-formyl-L-selenocysteinamide (For-L-Sec-NH<sub>2</sub>) and <i> N</i>-acetyl-L-selenocysteine-<i>N</i>-methylamide (Ac-L-Sec-NHMe) in their γ<sub>L</sub> backbone conformation","year":2000,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Cancer Institute; Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Conformational isomerism; Ab initio; Selenocysteine; Molecule; Density functional theory; Side chain; Chain (unit); Crystallography; Atoms in molecules; Natural bond orbital; Computational chemistry; Ab initio quantum chemistry methods; Stereochemistry; Electron localization function; Electron density; Electron; Cysteine","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001671726,0.0005126616,0.0006079687,0.0002664101,0.0004881483,0.0005019899,0.0007270212,0.0007867245,0.004782677],"category_scores_gemma":[0.0003132486,0.0002713108,0.0004673552,0.0003433525,0.0002515506,0.0004258777,0.0002165889,0.0004832575,0.0005580393],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005233216,"about_ca_system_score_gemma":0.0006146972,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002294135,"about_ca_topic_score_gemma":0.003448887,"domain_scores_codex":[0.9999441,0.00001245376,0.000001879827,0.000008859598,0.00001811982,0.00001454548],"domain_scores_gemma":[0.9999114,0.00003498876,0.00001157145,0.00001177015,0.0000176304,0.00001261094],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003164959,0.0001418135,0.001642673,0.0003659408,0.00007056062,0.0007547911,0.000169638,0.9367077,0.03435611,0.01791815,0.000977763,0.006578297],"study_design_scores_gemma":[0.0001037338,0.0002761454,0.001506713,0.00003378899,0.00002857111,0.0000887104,0.0001567156,0.9862548,0.004023905,0.00578763,0.001722022,0.00001727697],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9687146,0.0006336106,0.01219839,0.0001796276,0.00003167977,0.00007711959,0.0009450814,0.0001256181,0.01709433],"genre_scores_gemma":[0.9833888,0.000489754,0.01165729,0.00006968329,0.00001352734,0.0001911624,0.0009555557,0.0000795976,0.003154699],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004782677,"threshold_uncertainty_score":0.01599967,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01376950423229297,"score_gpt":0.1959815284894126,"score_spread":0.1822120242571196,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}