{"id":"W2936174197","doi":"10.1021/acs.jpcb.9b01741","title":"Side-Chain Dynamics of the Trifluoroacetone Cysteine Derivative Characterized by <sup>19</sup>F NMR Relaxation and Molecular Dynamics Simulations","year":2019,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta","keywords":"Chemistry; Side chain; Molecular dynamics; Fluorine-19 NMR; Relaxation (psychology); Residue (chemistry); Nuclear magnetic resonance spectroscopy; Nanosecond; Protein dynamics; Methyl group; Chemical physics; Dynamics (music); Computational chemistry; Stereochemistry; Organic chemistry; Physics; Group (periodic table)","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":[0.0001762959,0.0002497908,0.0003163114,0.0001499868,0.0004275605,0.0003148054,0.0004753574,0.0004495065,0.001644255],"category_scores_gemma":[0.0003572576,0.0001449399,0.0002489903,0.0001800156,0.0003812416,0.000467967,0.0001550714,0.0005581838,0.0001286034],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009065339,"about_ca_system_score_gemma":0.0007383368,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008814524,"about_ca_topic_score_gemma":0.004649124,"domain_scores_codex":[0.9999478,0.000005419422,0.000001685642,0.00001043317,0.00001709003,0.00001769608],"domain_scores_gemma":[0.9998746,0.00003611062,0.00001846043,0.000009005995,0.00002710712,0.00003472553],"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":[0.0007786288,0.0003383115,0.005611952,0.0001782199,0.0001096629,0.0005163297,0.0002874777,0.6295071,0.3380427,0.01500894,0.001658025,0.007962672],"study_design_scores_gemma":[0.0000436437,0.0000929848,0.00122799,0.000006263412,0.00001152628,0.00002245617,0.00002200759,0.9688358,0.02841676,0.0005304136,0.0007746816,0.00001540059],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9937364,0.0001367141,0.004194316,0.0001030176,0.00001528905,0.00001240996,0.0001864053,0.000046821,0.001568606],"genre_scores_gemma":[0.9942626,0.0001417865,0.004522891,0.00003355637,0.000004236293,0.00002383509,0.0003907459,0.00003680803,0.0005835051],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008814524,"threshold_uncertainty_score":0.01752639,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002983810073105101,"score_gpt":0.2134008571039478,"score_spread":0.2104170470308427,"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."}}