{"id":"W2095020444","doi":"10.1021/ct050302x","title":"Distributed Replica Sampling","year":2006,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"SickKids Foundation; Hospital for Sick Children; University of Toronto; University of New Brunswick","funders":"","keywords":"Replica; Computer science; Sampling (signal processing); Hamiltonian (control theory); Statistical physics; Reaction coordinate; Basis (linear algebra); Sampling scheme; Umbrella sampling; Distributed computing; Theoretical computer science; Algorithm; Computational science; Molecular dynamics; Mathematical optimization; Physics; Mathematics; Computational chemistry; Detector; Geometry; 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":[0.001562683,0.0006125613,0.001329138,0.0006021268,0.000796643,0.001364253,0.003197487,0.001318024,0.005973067],"category_scores_gemma":[0.006365675,0.0004239874,0.0008295335,0.000991786,0.000935713,0.001298132,0.001608034,0.001140432,0.001486538],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007435799,"about_ca_system_score_gemma":0.001281279,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002018455,"about_ca_topic_score_gemma":0.001889707,"domain_scores_codex":[0.9985877,0.0005847365,0.00005554172,0.0001812568,0.0004874031,0.0001033415],"domain_scores_gemma":[0.9978726,0.0007726813,0.00008701,0.0008541256,0.0003014869,0.0001122555],"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":[0.0002768738,0.0001538101,0.001260564,0.0001644168,0.0001065429,0.0002605408,0.0001548739,0.6119184,0.004891925,0.2763474,0.005696801,0.09876785],"study_design_scores_gemma":[0.00006218137,0.00002272396,0.0000512847,0.000005380469,0.00000851562,0.0000405789,0.000005452668,0.9507462,0.0009782569,0.04458575,0.003484675,0.000008880443],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.006304607,0.0001368032,0.9895322,0.00009594834,0.00008284408,0.000120511,0.0001307083,0.0005560719,0.003040238],"genre_scores_gemma":[0.285824,0.0002775679,0.7051339,0.0001596824,0.0001074585,0.0007108794,0.000510155,0.0002866953,0.006989729],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005973067,"threshold_uncertainty_score":0.01998192,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005778991128646618,"score_gpt":0.2542211554736589,"score_spread":0.2484421643450123,"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."}}