{"id":"W3005504214","doi":"10.1016/j.bpj.2019.11.2791","title":"MD Simulation of High Temperature Enzyme Activity","year":2020,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Enzyme Catalysis and Immobilization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"Brock University","funders":"","keywords":"Candida antarctica; Chemistry; Solvent; Molecular dynamics; Denaturation (fissile materials); Lipase; Hydrolysis; Siloxane; Thermal stability; Accessible surface area; Catalysis; Chemical engineering; Organic chemistry; Polymer; Enzyme; Computational chemistry; Nuclear chemistry","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":[0.0002774899,0.0004580393,0.0007287421,0.0004210315,0.0008305222,0.0007235666,0.0009980301,0.001185363,0.005207226],"category_scores_gemma":[0.001392637,0.0004476678,0.0005893453,0.0006297979,0.0007489363,0.0005676456,0.0004145352,0.001254744,0.0003267462],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00153448,"about_ca_system_score_gemma":0.001748318,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01772557,"about_ca_topic_score_gemma":0.008694921,"domain_scores_codex":[0.9998748,0.00002109306,0.000004738275,0.0000220941,0.00003090993,0.00004628126],"domain_scores_gemma":[0.9994649,0.0003268504,0.00002471448,0.00003806804,0.00007838128,0.00006714429],"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":[0.0002160707,0.0001691529,0.002490856,0.00008027842,0.00006463435,0.0002016752,0.00006944948,0.9851316,0.003951606,0.004470882,0.0008248432,0.002329109],"study_design_scores_gemma":[0.00006098126,0.00004741323,0.0009526713,0.000007500118,0.00001218999,0.0000151045,0.00002944331,0.9962141,0.001542857,0.0007681984,0.0003388704,0.00001061957],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9748105,0.0003164865,0.008139526,0.0007085085,0.00009051083,0.00003617315,0.0007457562,0.0001632497,0.01498922],"genre_scores_gemma":[0.9952856,0.0001386725,0.002957082,0.0000834113,0.00001236574,0.00005944526,0.0004255987,0.00003339395,0.001004638],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01772557,"threshold_uncertainty_score":0.03524476,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01136983389842504,"score_gpt":0.2503550094141112,"score_spread":0.2389851755156861,"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."}}