{"id":"W1981101212","doi":"10.1021/ci500520q","title":"Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation","year":2014,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"University of Alberta; Bill and Melinda Gates Foundation","keywords":"Solvation; Docking (animal); Implicit solvation; Chemistry; Computational chemistry; Molecular dynamics; Maltose-binding protein; Computational biology; Molecule; Biochemistry; Biology; Organic chemistry; Medicine","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":[0.0002084895,0.0002965124,0.000344905,0.0001423513,0.0003198824,0.0003122131,0.000725882,0.0003915146,0.0009414873],"category_scores_gemma":[0.0003311564,0.0001620817,0.0002266011,0.0001460581,0.0004017542,0.0006064054,0.0005829997,0.000417805,0.0001516073],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003180635,"about_ca_system_score_gemma":0.0004225405,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009650991,"about_ca_topic_score_gemma":0.0008576702,"domain_scores_codex":[0.9999353,0.00002056642,0.000003431655,0.0000101706,0.00001929981,0.00001126781],"domain_scores_gemma":[0.9999264,0.00002872075,0.00001052384,0.000009929858,0.00001118901,0.00001314222],"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":[0.000340374,0.0002479307,0.001966062,0.0001589913,0.0000513304,0.0005261253,0.0001934953,0.7465924,0.1746866,0.03463241,0.0004776978,0.04012661],"study_design_scores_gemma":[0.0000287816,0.00007985874,0.0001937914,0.000003616477,0.00000746304,0.00003023001,0.0000184945,0.9834381,0.01392146,0.001846581,0.0004197668,0.00001190158],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6738414,0.0002801357,0.3209734,0.0003947436,0.00004860004,0.00008114508,0.00005729664,0.000417328,0.003906001],"genre_scores_gemma":[0.9343371,0.0002982115,0.06378698,0.00004924962,0.00001132213,0.0001141377,0.0000582976,0.00009759641,0.001247081],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0009650991,"threshold_uncertainty_score":0.003149569,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008343238500565491,"score_gpt":0.2318880653097043,"score_spread":0.2235448268091388,"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."}}