{"id":"W2066651338","doi":"10.1021/ct900302n","title":"Simulated Tempering Distributed Replica Sampling, Virtual Replica Exchange, and Other Generalized-Ensemble Methods for Conformational Sampling","year":2009,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":57,"is_retracted":false,"has_abstract":true,"ca_institutions":"SickKids Foundation; Canada Research Chairs; Hospital for Sick Children; University of Toronto","funders":"","keywords":"Replica; Computer science; Parallel tempering; Sampling (signal processing); Convergence (economics); Algorithm; Distributed computing; Artificial intelligence; Markov chain Monte Carlo","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":[0.001930102,0.000899027,0.001042228,0.0005628531,0.0005560757,0.0007089941,0.001497939,0.00100716,0.001434493],"category_scores_gemma":[0.005544375,0.0003441079,0.00130059,0.0009414487,0.0007109061,0.0008729717,0.0007754675,0.001270396,0.0003779512],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006950788,"about_ca_system_score_gemma":0.0008150265,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003545814,"about_ca_topic_score_gemma":0.003262589,"domain_scores_codex":[0.9991314,0.0005188981,0.00004187517,0.00007473604,0.0002006513,0.00003238801],"domain_scores_gemma":[0.9983699,0.000803184,0.0001503486,0.0003875843,0.0002213856,0.00006770761],"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":[0.0001425149,0.0000905809,0.001911207,0.0003504726,0.0003145724,0.000154948,0.0001660733,0.7475767,0.007899857,0.1254656,0.002179671,0.1137477],"study_design_scores_gemma":[0.00002078377,0.00002678735,0.0001630331,0.0000114168,0.00001563622,0.00004060271,0.000006881995,0.9847233,0.001875315,0.01025582,0.002844296,0.00001609446],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01077342,0.001604979,0.9849747,0.0001494853,0.0001400676,0.00007885366,0.00005862366,0.000650082,0.001569781],"genre_scores_gemma":[0.2550779,0.00191754,0.7381127,0.0002238922,0.0001853087,0.0005083841,0.0002506032,0.0004827491,0.00324098],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.003545814,"threshold_uncertainty_score":0.01020747,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02256289972103395,"score_gpt":0.3555980409262905,"score_spread":0.3330351412052566,"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."}}