{"id":"W2064803376","doi":"10.1021/bi027001j","title":"Molecular Dynamics Simulations of Pentapeptides at Interfaces:  Salt Bridge and Cation−π Interactions","year":2003,"lang":"en","type":"article","venue":"Biochemistry","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":120,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Salt bridge; Bilayer; Chemistry; Side chain; Lipid bilayer; Lipid bilayer phase behavior; Molecular dynamics; Crystallography; Protonation; Octanol; Membrane; Stereochemistry; Computational chemistry; Organic chemistry; Partition coefficient; Ion; Biochemistry","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":[0.0002427121,0.0006650602,0.0008837812,0.0004106085,0.0009243944,0.0007604282,0.001153406,0.001142458,0.002105355],"category_scores_gemma":[0.001068824,0.0004683544,0.0006245605,0.000618586,0.0008639729,0.0007701581,0.0005736842,0.001657925,0.0001822098],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001385191,"about_ca_system_score_gemma":0.001096651,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01847977,"about_ca_topic_score_gemma":0.01118465,"domain_scores_codex":[0.9998344,0.0000226788,0.000007726477,0.00002710261,0.00003701924,0.00007095432],"domain_scores_gemma":[0.9995549,0.0001808519,0.00003353176,0.00002294146,0.00008141914,0.0001264258],"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":[0.00074711,0.0005926981,0.006493601,0.000098228,0.0001607165,0.0004557789,0.0003364927,0.9649583,0.01686498,0.00422504,0.0009985459,0.004068579],"study_design_scores_gemma":[0.0001169701,0.0001103261,0.001409738,0.000008704663,0.00001767751,0.00001606026,0.00007725931,0.9950027,0.002169729,0.0006381281,0.000420118,0.00001262844],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.994286,0.00009442445,0.002344373,0.0001691999,0.00002514279,0.00004222262,0.0002864965,0.00009383252,0.002658321],"genre_scores_gemma":[0.9924253,0.0001450632,0.00511193,0.0001113031,0.00001199852,0.0001478698,0.0009480178,0.000078973,0.001019593],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01847977,"threshold_uncertainty_score":0.03674442,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00882039111585407,"score_gpt":0.2664844701897022,"score_spread":0.2576640790738481,"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."}}