{"id":"W1128568762","doi":"10.1007/s10867-015-9396-x","title":"Molecular dynamics simulation of water permeation through the alpha-hemolysin channel","year":2015,"lang":"en","type":"article","venue":"Journal of Biological Physics","topic":"Nanopore and Nanochannel Transport Studies","field":"Engineering","cited_by":23,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Waterloo","funders":"","keywords":"Permeation; Nanopore; Molecular dynamics; Chemical physics; Membrane; Potential of mean force; Diffusion; Molecule; Chemistry; Biophysics; Water transport; Nanotechnology; Materials science; Computational chemistry; Physics; Thermodynamics; Environmental science; Water flow; Environmental engineering; Biochemistry; Biology; 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":[0.0002227364,0.0003743646,0.0006335872,0.0003609997,0.000883742,0.0005814587,0.0008306147,0.000902558,0.002532698],"category_scores_gemma":[0.0007886675,0.0003356487,0.0004613545,0.0004313985,0.0006665178,0.0007548392,0.0003506299,0.0008539643,0.0001313498],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001515983,"about_ca_system_score_gemma":0.002024275,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02986272,"about_ca_topic_score_gemma":0.0136117,"domain_scores_codex":[0.9999045,0.00001452362,0.000003125659,0.00001575775,0.00001793701,0.0000442495],"domain_scores_gemma":[0.9995746,0.0002274178,0.00003321326,0.00001875149,0.00006526375,0.00008068918],"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":[0.0004310072,0.0003268568,0.003382274,0.00006311529,0.00006363464,0.0002742974,0.0001495345,0.9794732,0.008238545,0.004806887,0.0004861578,0.002304496],"study_design_scores_gemma":[0.00006195979,0.00005859866,0.0005392946,0.00000452459,0.000007799501,0.000007419765,0.00003804164,0.9976102,0.001189317,0.0003258875,0.0001489974,0.000007913642],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9934983,0.00007481344,0.002770305,0.0001986084,0.0000247919,0.00002055226,0.0001603167,0.00006321542,0.003189096],"genre_scores_gemma":[0.9970012,0.00007264766,0.001767313,0.00004967472,0.000006337478,0.00003578844,0.0001707369,0.00002718619,0.0008691425],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02986272,"threshold_uncertainty_score":0.05937785,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04091647042647149,"score_gpt":0.2524726718223532,"score_spread":0.2115562013958817,"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."}}