{"id":"W2062491645","doi":"10.1002/cphc.201101003","title":"Conformations of Serine in Aqueous Solutions as Revealed by Vibrational Circular Dichroism","year":2012,"lang":"en","type":"article","venue":"ChemPhysChem","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Conformational isomerism; Vibrational circular dichroism; Chemistry; Density functional theory; Polarizable continuum model; Protonation; Molecular dynamics; Deprotonation; Solvation; Spectroscopy; Aqueous solution; Circular dichroism; Molecule; Hydrogen bond; Computational chemistry; Crystallography; Plastocyanin; Implicit solvation; Physical chemistry; Ion; Organic chemistry; Physics","routes":{"ca_aff":true,"ca_fund":true,"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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001207974,0.0001329702,0.0001828013,0.00002949328,0.00006643849,0.00001080484,0.0001427255,0.0001165445,0.001294033],"category_scores_gemma":[0.00005945288,0.0001471056,0.00008828432,0.0001401986,0.00007379307,0.0002189723,0.00005518671,0.0001768331,0.00005063682],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008007939,"about_ca_system_score_gemma":0.00007118496,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000534354,"about_ca_topic_score_gemma":0.000002863272,"domain_scores_codex":[0.9990109,0.00001249254,0.0003280913,0.0001313153,0.0002025392,0.0003147096],"domain_scores_gemma":[0.9994036,0.00002403334,0.0001207547,0.0002999733,0.0000424636,0.0001091902],"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":[0.00001041936,0.0002408187,0.003269094,0.0001396444,0.00002887851,0.000001169588,0.0003209529,0.000007556217,0.9897332,0.004954666,0.001183115,0.000110503],"study_design_scores_gemma":[0.0004814939,0.000007276691,0.001080989,0.00002940027,0.00001567169,0.00001497841,0.0000840351,0.0002029773,0.9907752,0.0005403119,0.006605531,0.0001621367],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9466978,0.0009015292,0.0009142596,0.0002655047,0.00003763393,0.00006629147,0.00006108313,0.00004506802,0.05101086],"genre_scores_gemma":[0.9984913,0.00002806356,0.0005243837,0.0001123445,0.00008312643,0.00003538235,0.0003015824,0.00001378987,0.0004099632],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05179359,"threshold_uncertainty_score":0.9996189,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01110010273485911,"score_gpt":0.2487022701476552,"score_spread":0.2376021674127961,"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."}}