{"id":"W1964758803","doi":"10.1016/s0010-4655(00)00215-0","title":"Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations","year":2001,"lang":"en","type":"article","venue":"Computer Physics Communications","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1025,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"Medical Research Council","keywords":"Umbrella sampling; Free energy perturbation; Thermodynamic integration; Histogram; Molecular dynamics; Energy (signal processing); Statistical physics; Sampling (signal processing); Extension (predicate logic); Algorithm; Computer science; Mathematics; Physics; Computational chemistry; Chemistry; Statistics","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":[0.002301175,0.0007312932,0.001226392,0.001330796,0.0008115542,0.001177977,0.003182137,0.00134852,0.005408742],"category_scores_gemma":[0.005325055,0.0006986477,0.001079782,0.001572176,0.0004795472,0.001849965,0.001552554,0.001087545,0.001615352],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005001895,"about_ca_system_score_gemma":0.001361094,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006278235,"about_ca_topic_score_gemma":0.006406865,"domain_scores_codex":[0.9992142,0.0003543609,0.00003289224,0.00006665067,0.0002715145,0.00006039462],"domain_scores_gemma":[0.9981943,0.0007354229,0.0000786252,0.0003595447,0.0004990466,0.0001329964],"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":[0.0002626433,0.0004160062,0.001738491,0.0002078941,0.0002468743,0.0001938567,0.0001777324,0.5743446,0.009972278,0.05043916,0.004792105,0.3572083],"study_design_scores_gemma":[0.000008713151,0.000005924866,0.00006603054,0.000003549227,0.00000598765,0.000008488137,0.000003071919,0.9941414,0.0006530447,0.004664621,0.0004316917,0.00000748804],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00571055,0.00006812352,0.9922565,0.00004157768,0.0000480639,0.00004147862,0.0000441608,0.0006746364,0.001114907],"genre_scores_gemma":[0.1892047,0.0001715625,0.8055018,0.0001762195,0.0001200672,0.0002939336,0.0002324895,0.001341145,0.002958145],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006278235,"threshold_uncertainty_score":0.018094,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02847951196345791,"score_gpt":0.3012269714571961,"score_spread":0.2727474594937381,"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."}}