{"id":"W4386022716","doi":"10.1021/acs.jpcc.3c02979","title":"Selective Water Transport in an Alanine-Functionalized Metal–Organic Framework: A Computational Study","year":2023,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Leverhulme Trust","keywords":"Molecular dynamics; Density functional theory; Molecule; Water transport; Alanine; Chemistry; Biomolecule; Hydrogen bond; Chemical physics; Carboxylate; Metal ions in aqueous solution; Computational chemistry; Ion; Aquaporin; Materials science; Water flow; Nanotechnology; Amino acid; Stereochemistry; Organic chemistry","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":[0.0002547124,0.0004554044,0.0007882178,0.0005748295,0.000730249,0.0007580207,0.001135917,0.001434179,0.002062986],"category_scores_gemma":[0.0005869472,0.0003267749,0.0008066072,0.0004956706,0.000630269,0.0005805818,0.0004851073,0.0005829167,0.000138813],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001323211,"about_ca_system_score_gemma":0.001193014,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01830493,"about_ca_topic_score_gemma":0.010034,"domain_scores_codex":[0.9999114,0.00001361889,0.000002760156,0.00001384288,0.00001804361,0.00004037491],"domain_scores_gemma":[0.9997081,0.0001681492,0.00002930644,0.00001621092,0.00004321956,0.0000349651],"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":[0.000195524,0.0001914731,0.002255496,0.0001761844,0.00009461742,0.0004259614,0.00004710479,0.9824958,0.006723632,0.004699426,0.0004395717,0.002255158],"study_design_scores_gemma":[0.00004103907,0.00006250553,0.0003636042,0.000005077205,0.00001688401,0.00001435767,0.00002912846,0.9982454,0.0006784869,0.0003386487,0.000198359,0.000006607698],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9928458,0.0002470227,0.002396218,0.0002082218,0.00001715581,0.00001990237,0.0002151472,0.000032752,0.004017763],"genre_scores_gemma":[0.9942657,0.0002724416,0.004087355,0.00007443069,0.00001169111,0.00004933123,0.0002670331,0.00001443047,0.000957499],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01830493,"threshold_uncertainty_score":0.03639674,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01792688053957266,"score_gpt":0.2745175481795476,"score_spread":0.256590667639975,"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."}}