{"id":"W2329954329","doi":"10.1021/ct300059f","title":"The Effect of Newly Developed OPLS-AA Alanyl Radical Parameters on Peptide Secondary Structure","year":2012,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Redox biology and oxidative stress","field":"Biochemistry, Genetics and Molecular Biology","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"European Commission","keywords":"OPLS; Peptide; Chemistry; Computer science; Nanotechnology; Molecular dynamics; Computational chemistry; Water model; Biochemistry; Materials science","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":[0.0009379395,0.0008229555,0.0004569349,0.0003754594,0.0003461419,0.0003762977,0.001018564,0.0005144934,0.0007089407],"category_scores_gemma":[0.002884938,0.0002313163,0.0003233258,0.00034454,0.0003606901,0.0008207467,0.0004210514,0.001145125,0.0001684001],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005889502,"about_ca_system_score_gemma":0.0007463497,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001219648,"about_ca_topic_score_gemma":0.001513043,"domain_scores_codex":[0.9997557,0.00007594859,0.00002338503,0.00003257676,0.00008872848,0.00002376855],"domain_scores_gemma":[0.9989809,0.0005193794,0.0001379998,0.0001142604,0.0001922325,0.00005521722],"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":[0.0003074353,0.000201014,0.003394866,0.000257968,0.00007060393,0.0002080964,0.0001320495,0.8945524,0.07845422,0.003741511,0.0003194103,0.01836047],"study_design_scores_gemma":[0.000098958,0.0003471621,0.001817113,0.00002881847,0.0000442847,0.00008669813,0.00005491719,0.9265356,0.06804379,0.001259901,0.001626953,0.00005583949],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9410632,0.0007630644,0.05404264,0.0002060312,0.0001093659,0.00009815078,0.0003967697,0.0004843399,0.002836417],"genre_scores_gemma":[0.9634922,0.0003984308,0.03471144,0.00004553059,0.00001556693,0.0002070334,0.0004135639,0.000228344,0.000487799],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001219648,"threshold_uncertainty_score":0.004960358,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005518290055103867,"score_gpt":0.2623582851047233,"score_spread":0.2568399950496195,"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."}}