{"id":"W3092570665","doi":"10.1063/5.0020768","title":"Benchmarking polarizable and non-polarizable force fields for Ca2+–peptides against a comprehensive QM dataset","year":2020,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Ministry of Science and Technology, Taiwan; Academia Sinica","keywords":"Polarizability; Molecular dynamics; Chemistry; Solvation; Force field (fiction); Chemical physics; QM/MM; Computational chemistry; Implicit solvation; Electrostatics; Ion; Physics; Molecule; Physical chemistry; Quantum mechanics","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":[0.002414935,0.002002985,0.001312599,0.001162467,0.0009531194,0.0006585484,0.002449629,0.001760968,0.003988155],"category_scores_gemma":[0.003723604,0.0004197607,0.001262092,0.001242953,0.0005528911,0.001007604,0.000802199,0.001739461,0.001220332],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001180427,"about_ca_system_score_gemma":0.002026226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01364486,"about_ca_topic_score_gemma":0.01756473,"domain_scores_codex":[0.9995285,0.0001441981,0.00003320185,0.00009799667,0.0001252752,0.00007082703],"domain_scores_gemma":[0.9988353,0.0006070855,0.00005035378,0.0001514789,0.0002745554,0.00008122276],"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":[0.0004330729,0.0004644719,0.005078843,0.001003751,0.0003122802,0.0003894041,0.000115697,0.9252262,0.009157699,0.005917261,0.02369156,0.02820966],"study_design_scores_gemma":[0.0002836453,0.0001623903,0.001334132,0.00004648439,0.00002437331,0.00004478861,0.00005260956,0.9878341,0.002466356,0.002175189,0.005548901,0.00002699681],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.857182,0.004430708,0.06991336,0.001795879,0.0005558854,0.0006003442,0.03566726,0.01323153,0.01662313],"genre_scores_gemma":[0.7788751,0.001471292,0.1340864,0.0007799015,0.000134196,0.0009149701,0.0788885,0.002289995,0.002559624],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01364486,"threshold_uncertainty_score":0.02713084,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01172775408526779,"score_gpt":0.2413352374744326,"score_spread":0.2296074833891648,"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."}}