{"id":"W2091249960","doi":"10.1016/j.jmgm.2011.10.004","title":"Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3","year":2011,"lang":"en","type":"article","venue":"Journal of Molecular Graphics and Modelling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"","keywords":"Conformational isomerism; Chemistry; Molecular dynamics; Conformational entropy; Conformational ensembles; Stereochemistry; Crystallography; Computational chemistry; Molecule","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0006784031,0.0008273334,0.0006943409,0.0004682343,0.0004863799,0.0003221701,0.001017614,0.0005874705,0.005928938],"category_scores_gemma":[0.002414925,0.0003319742,0.000589484,0.0006852729,0.0001973481,0.0008625585,0.0005106469,0.001357752,0.0009594694],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005063542,"about_ca_system_score_gemma":0.0008862376,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01124638,"about_ca_topic_score_gemma":0.01197854,"domain_scores_codex":[0.9997402,0.00006144786,0.00001580229,0.00007233053,0.00005346907,0.0000566733],"domain_scores_gemma":[0.9994211,0.0002144996,0.00004059261,0.0001143102,0.0001480903,0.00006139663],"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":[0.002361403,0.0005016529,0.006333959,0.00048694,0.0005731269,0.0003392399,0.001303304,0.8066874,0.101645,0.003009362,0.01513495,0.06162357],"study_design_scores_gemma":[0.0000557549,0.0002371338,0.005814417,0.00002242781,0.00005991568,0.00009680469,0.0001486185,0.9621603,0.02783594,0.001025546,0.002447739,0.00009541264],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9271691,0.0005814381,0.05919868,0.0002331803,0.0001121763,0.00008025371,0.00426504,0.003054744,0.005305436],"genre_scores_gemma":[0.9741576,0.0004473809,0.01632695,0.00006795839,0.00001635356,0.0001633701,0.006267132,0.000754313,0.001798922],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01124638,"threshold_uncertainty_score":0.02236181,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0494465038000449,"score_gpt":0.2719513858824876,"score_spread":0.2225048820824427,"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."}}