{"id":"W1981603286","doi":"10.1016/j.bpj.2012.11.207","title":"Acurately Quantifying Correlation Times that Exceed the Timescale of Molecular Dynamics Simulations","year":2013,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Molecular dynamics; Statistical physics; Microsecond; Random walk; Umbrella sampling; Hamiltonian (control theory); Degrees of freedom (physics and chemistry); Computer science; Physics; Chemistry; Computational chemistry; Mathematics; Statistics; Mathematical optimization; Quantum mechanics","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":[0.001333949,0.0006597278,0.0004506242,0.0008707262,0.0005427129,0.001095394,0.0005836636,0.001152614,0.002838019],"category_scores_gemma":[0.01022473,0.0003720873,0.0002284052,0.0006645414,0.0007073467,0.001853301,0.0007991102,0.002016116,0.0003946196],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008190723,"about_ca_system_score_gemma":0.001131748,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00154343,"about_ca_topic_score_gemma":0.002240168,"domain_scores_codex":[0.9993533,0.0001309821,0.00003066439,0.0001488818,0.0002281305,0.0001080432],"domain_scores_gemma":[0.9955251,0.002617914,0.000396656,0.0007207667,0.0004308229,0.0003087914],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00113658,0.001038146,0.01924812,0.0004899213,0.0003208714,0.0005964033,0.0004827818,0.1217117,0.7348951,0.04812672,0.00565042,0.06630328],"study_design_scores_gemma":[0.00004081688,0.0001879249,0.009496039,0.00003213766,0.00004071086,0.0001214731,0.00006827273,0.8099096,0.1703025,0.006946175,0.002803732,0.0000507415],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8248138,0.0009324119,0.1595582,0.0006414702,0.0004103532,0.00009454551,0.0005577754,0.002616788,0.01037476],"genre_scores_gemma":[0.9774501,0.0002272826,0.02006921,0.0001935737,0.00004458117,0.000109402,0.0003292658,0.0003155644,0.00126105],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002838019,"threshold_uncertainty_score":0.009494126,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01406891448254335,"score_gpt":0.2520667491442775,"score_spread":0.2379978346617341,"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."}}