{"id":"W4200327838","doi":"10.1039/d1ra08431c","title":"Evaluation of all-atom force fields in viral capsid simulations and properties","year":2021,"lang":"en","type":"article","venue":"RSC Advances","topic":"Bacteriophages and microbial interactions","field":"Environmental Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Canadian Institutes of Health Research; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Canada Foundation for Innovation; Compute Canada","keywords":"Capsid; Molecular dynamics; Radius of gyration; Force field (fiction); Chemical physics; Chemistry; Physics; Computational chemistry; Virus; Virology; Biology; Nuclear magnetic resonance","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":[0.001598394,0.001325712,0.001073463,0.0006624745,0.00103663,0.0008477014,0.001376964,0.001153672,0.001892963],"category_scores_gemma":[0.00552543,0.0003986364,0.0005712264,0.0007479314,0.000451207,0.000739947,0.0005632989,0.001034015,0.0002961408],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009943584,"about_ca_system_score_gemma":0.001632791,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01575777,"about_ca_topic_score_gemma":0.01295464,"domain_scores_codex":[0.999582,0.0001504323,0.0000222851,0.0000297527,0.0001450005,0.00007050436],"domain_scores_gemma":[0.9980168,0.001094806,0.0001123722,0.0001407515,0.0004653479,0.0001698814],"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":[0.0003808101,0.0002994828,0.004895996,0.0001825311,0.0001141445,0.000222164,0.0001163964,0.975066,0.005950033,0.002900536,0.001101845,0.008770192],"study_design_scores_gemma":[0.00005468693,0.00006983607,0.0006000416,0.00001916695,0.0000126932,0.00001815476,0.00004061628,0.9955382,0.002533252,0.000482532,0.0006192942,0.00001162758],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9653907,0.001386912,0.02099998,0.0007244787,0.0001656018,0.0001438739,0.001365299,0.001012205,0.008811056],"genre_scores_gemma":[0.9702137,0.000551549,0.02666232,0.0001804298,0.00002398801,0.0001488345,0.0009596645,0.0004301945,0.0008294336],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01575777,"threshold_uncertainty_score":0.03133208,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02938477107782496,"score_gpt":0.2991000296105467,"score_spread":0.2697152585327218,"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."}}