{"id":"W1980816443","doi":"10.1139/v02-076","title":"Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in <i>N</i>-acetyl-<scp>L</scp>-cysteine-<i> N</i>-methylamide and <i>N</i>-formyl-<scp>L</scp>-cysteinamide in their γ<sub>L</sub>-backbone conformations","year":2002,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Conformational isomerism; Chemistry; Intramolecular force; Ab initio; Heteroatom; Side chain; Hydrogen bond; Density functional theory; Stereochemistry; Potential energy surface; Molecule; Crystallography; Computational chemistry; Ring (chemistry); Polymer; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002755086,0.0007367384,0.0009270572,0.000395392,0.000635237,0.0005186274,0.001179544,0.001242367,0.006112254],"category_scores_gemma":[0.0003065933,0.0002996001,0.0006020467,0.0003900405,0.0003064928,0.0003421822,0.000268488,0.0005695543,0.0003385142],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009070025,"about_ca_system_score_gemma":0.0009879646,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006507404,"about_ca_topic_score_gemma":0.008381305,"domain_scores_codex":[0.9999266,0.0000184078,0.000001836911,0.00000771431,0.00002155447,0.00002392807],"domain_scores_gemma":[0.9998367,0.00009121143,0.00001471668,0.00001047957,0.00002902617,0.00001789097],"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":[0.0006017718,0.0005107782,0.002984379,0.000593922,0.0001700878,0.001112681,0.000198211,0.9483543,0.02820518,0.008193796,0.002060788,0.007014104],"study_design_scores_gemma":[0.0001620165,0.000410523,0.00171663,0.00002594188,0.0000488635,0.00007260477,0.0001323623,0.9927618,0.002841807,0.001130281,0.0006801663,0.00001700126],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9822662,0.0003354361,0.005806789,0.0001797787,0.00002315791,0.0000791338,0.0008572557,0.0001103267,0.01034184],"genre_scores_gemma":[0.9898024,0.0002870388,0.006429032,0.00006892518,0.0000118915,0.0002186587,0.0009120069,0.00005249135,0.002217434],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006507404,"threshold_uncertainty_score":0.02044749,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0240784573459365,"score_gpt":0.2053085833653729,"score_spread":0.1812301260194364,"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."}}