{"id":"W2333816873","doi":"10.1021/jp504942t","title":"Implementation of the Forward–Reverse Method for Calculating the Potential of Mean Force Using a Dynamic Restraining Protocol","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Capilano University; University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Bin; Computer science; Molecular dynamics; Software; Algorithm; Chemistry; Mathematical optimization; Mathematics; Computational chemistry","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":[0.001359128,0.0007723653,0.0008414849,0.0006404449,0.0007588565,0.0007514027,0.003258258,0.001229274,0.01069579],"category_scores_gemma":[0.002167047,0.0005307776,0.0007488464,0.0005541198,0.0003796751,0.0007697314,0.0009312783,0.002007883,0.003511198],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005887106,"about_ca_system_score_gemma":0.001664599,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004110858,"about_ca_topic_score_gemma":0.004855735,"domain_scores_codex":[0.9994813,0.0001128179,0.00003181903,0.00006570866,0.0002499898,0.00005851254],"domain_scores_gemma":[0.9991729,0.0002337828,0.00005051801,0.0002579641,0.0002285021,0.00005645094],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004288903,0.0005262818,0.002327804,0.0006933296,0.0004282574,0.0007170204,0.0005116659,0.3105201,0.07191197,0.1651218,0.03072984,0.4160829],"study_design_scores_gemma":[0.00006964903,0.00005654596,0.0002746345,0.00001533242,0.00001626478,0.0001016834,0.00001558106,0.9609644,0.0125179,0.00939368,0.0165204,0.00005400601],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00888401,0.00007383374,0.9825005,0.00008641807,0.00009225335,0.0001589318,0.0003304495,0.004849163,0.003024504],"genre_scores_gemma":[0.05012386,0.00009753216,0.9432538,0.00009271856,0.00002571737,0.0007688541,0.0005719865,0.001999437,0.003066088],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01069579,"threshold_uncertainty_score":0.03578097,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01292872019008797,"score_gpt":0.3628395242809214,"score_spread":0.3499108040908334,"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."}}