{"id":"W2480455387","doi":"10.1016/j.bpj.2015.11.2797","title":"Application of the String and 2D Hamiltonian Replica Exchange Umbrella Sampling Methods for the Study of Conformational Changes in the Bacterial Aspartate Transporter Glt(Ph)","year":2016,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"","keywords":"Pyrococcus horikoshii; Umbrella sampling; Solute carrier family; Chemistry; Transporter; Molecular dynamics; Biophysics; Crystallography; Biochemistry; Crystal structure; Computational chemistry; Biology","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":[0.0009954505,0.0002853057,0.0005166634,0.0003665292,0.0004477738,0.0004231292,0.000900762,0.0007766085,0.001610963],"category_scores_gemma":[0.001670533,0.000230443,0.0003559427,0.0005634508,0.000385412,0.0006284525,0.0006776707,0.0005310947,0.0002240875],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004727679,"about_ca_system_score_gemma":0.0004587817,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00143058,"about_ca_topic_score_gemma":0.001819914,"domain_scores_codex":[0.9997409,0.000175595,0.00001246639,0.00001562686,0.00004054207,0.00001482211],"domain_scores_gemma":[0.999572,0.0002200939,0.00002735579,0.00009061772,0.00005089281,0.0000390409],"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":[0.001021629,0.0005445398,0.003898682,0.0005054403,0.0002241964,0.0003952895,0.000480705,0.7164329,0.05084205,0.08121163,0.002267976,0.142175],"study_design_scores_gemma":[0.00003512766,0.00005488299,0.0002810951,0.000005281386,0.000006176463,0.00001107281,0.00001264692,0.9936786,0.001346218,0.004179403,0.0003795868,0.000009846155],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.6599578,0.00113943,0.3306428,0.0006033232,0.0002355749,0.0001341438,0.0003286624,0.0006310975,0.006327207],"genre_scores_gemma":[0.8101851,0.0005052981,0.1857977,0.0001896242,0.00007238484,0.0004169383,0.0002770834,0.0001930918,0.002362897],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.001610963,"threshold_uncertainty_score":0.005389214,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04788436416156012,"score_gpt":0.3603090057424445,"score_spread":0.3124246415808844,"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."}}