{"id":"W2039897947","doi":"10.1002/qua.956","title":"Data mining, ab initio, and molecular mechanics study on conformation of phenylalanine and its interaction with neighboring backbone amide groups in proteins","year":2002,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Amide; Chemistry; Phenylalanine; Ab initio; Interaction energy; Side chain; Computational chemistry; Stereochemistry; Crystallography; Amino acid; Molecule; Organic chemistry; Biochemistry; Polymer","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"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":[0.0006576207,0.0005025165,0.0006200469,0.001719117,0.0006469006,0.000333013,0.0006138289,0.0004738361,0.0006046267],"category_scores_gemma":[0.001326264,0.0002051238,0.0007875459,0.001710307,0.0001969924,0.0003676542,0.0001900569,0.0002679921,0.0001280828],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003005854,"about_ca_system_score_gemma":0.0006388257,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003727803,"about_ca_topic_score_gemma":0.003733518,"domain_scores_codex":[0.999805,0.00005658117,0.00001697202,0.00003541944,0.00006421356,0.00002186897],"domain_scores_gemma":[0.9991575,0.000526061,0.0000894879,0.00006036431,0.0001291585,0.00003748062],"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":[0.0006276054,0.001264493,0.1938363,0.001399292,0.0006873787,0.001142657,0.0003624165,0.647698,0.04770186,0.003764013,0.002664692,0.09885135],"study_design_scores_gemma":[0.00002836207,0.000133915,0.02500164,0.00001858463,0.00006322905,0.0001610834,0.0000871947,0.9644656,0.008262758,0.0009627813,0.0007954708,0.00001930132],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9916615,0.0003982313,0.006358746,0.00006305927,0.000006830226,0.00001780481,0.0007930488,0.0002180277,0.0004826369],"genre_scores_gemma":[0.9798365,0.0002705425,0.016948,0.00001216875,0.000008695894,0.00004397216,0.002697563,0.00002581029,0.0001568047],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003727803,"threshold_uncertainty_score":0.007412195,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02343155227127137,"score_gpt":0.2769044556657632,"score_spread":0.2534729033944918,"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."}}