{"id":"W2030488214","doi":"10.1021/ct9006597","title":"Evaluations of the Absolute and Relative Free Energies for Antidepressant Binding to the Amino Acid Membrane Transporter LeuT with Free Energy Simulations","year":2010,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hospital for Sick Children; University of Toronto; University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Serotonin transporter; Free energy perturbation; Molecular dynamics; Transporter; Chemistry; Serotonin Plasma Membrane Transport Proteins; Biophysics; Computational chemistry; Biochemistry; Serotonin; Receptor; Biology","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":[0.001263671,0.0008092881,0.001023674,0.0009668542,0.001214772,0.0008074471,0.0009642048,0.001357813,0.002180312],"category_scores_gemma":[0.004829355,0.0005147066,0.000783606,0.0009389727,0.0009651354,0.0007018296,0.0006905787,0.001091171,0.0001922231],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002048871,"about_ca_system_score_gemma":0.001939858,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01905374,"about_ca_topic_score_gemma":0.01393883,"domain_scores_codex":[0.9996221,0.0001517801,0.00002193082,0.00003495339,0.00009396725,0.00007524071],"domain_scores_gemma":[0.9974733,0.001857761,0.0001387855,0.0001187155,0.0002823405,0.0001291484],"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":[0.0001096074,0.00004789739,0.001262912,0.00004179406,0.00003004812,0.00006053101,0.00003500277,0.9928577,0.001098466,0.003069283,0.0001740891,0.001212639],"study_design_scores_gemma":[0.00002818263,0.00004579093,0.000434663,0.000009383838,0.00001026014,0.000008233227,0.00002534734,0.997382,0.0008516264,0.001050164,0.0001439859,0.00001031878],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9724317,0.0004107448,0.01791746,0.0006167589,0.00005349009,0.00006927196,0.0004848858,0.0001927875,0.00782306],"genre_scores_gemma":[0.9862813,0.0002204801,0.01184598,0.0001003705,0.00001309586,0.0001849859,0.0004251952,0.00009051557,0.0008380883],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01905374,"threshold_uncertainty_score":0.03788567,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006893266221967968,"score_gpt":0.2535556181667333,"score_spread":0.2466623519447654,"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."}}