{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000357228,0.0001294794,0.0001070706,0.00002185743,0.0000600156,0.00001199876,0.00008531784,0.00009730605,0.00006419014],"category_scores_gemma":[0.00008133115,0.0001320076,0.00005379232,0.00005861762,0.00009772871,0.000004104762,0.00006615493,0.00006049489,0.000001879522],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004035326,"about_ca_system_score_gemma":0.00007067053,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000132315,"about_ca_topic_score_gemma":0.00004213578,"domain_scores_codex":[0.9993395,0.00002002012,0.0001867139,0.0002540277,0.00007580233,0.0001238928],"domain_scores_gemma":[0.9994649,0.0000115965,0.000089134,0.0002901015,0.00007917244,0.00006515279],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00001374125,0.0000367545,0.004356006,0.0000398582,0.00002796539,7.21173e-7,0.00002956129,0.00004244531,0.9950783,0.00006198866,0.0001146973,0.0001979711],"study_design_scores_gemma":[0.0002425179,0.00002906093,0.001105081,0.00001451938,0.00003847039,0.00004472968,0.0000540594,0.00006393177,0.9966108,0.00001499531,0.001644077,0.0001377072],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9978703,0.0001894733,0.0002865467,0.00003938988,0.00009583554,0.00008757123,0.0001019635,0.000008319787,0.001320567],"genre_scores_gemma":[0.9979797,0.00002391104,0.0003581131,0.0000492691,0.00004169457,0.000006846589,0.0003622414,0.00001583375,0.001162418],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003250925,"threshold_uncertainty_score":0.5383115,"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."}}