{"id":"W4409139506","doi":"10.1021/acs.jpcb.5c00440","title":"ReaxFF-Guided Optimization of VIRIP-Based HIV-1 Entry Inhibitors","year":2025,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"HIV Research and Treatment","field":"Immunology and Microbiology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"IONICS Mass Spectrometry (Canada)","funders":"Universität Ulm; Deutsche Forschungsgemeinschaft","keywords":"Human immunodeficiency virus (HIV); ReaxFF; Chemistry; Computational biology; Pharmacology; Biochemical engineering; Virology; Medicine; Engineering; Biology; Computational chemistry; Molecular dynamics","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":[0.0002922679,0.0009276744,0.0006620759,0.0002352506,0.0002731823,0.0005379799,0.0006040987,0.0003831281,0.001186649],"category_scores_gemma":[0.0004733162,0.0002778102,0.0004247307,0.000213048,0.0002577546,0.0003701811,0.0003688944,0.0007416267,0.0002843121],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008092876,"about_ca_system_score_gemma":0.0006705151,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001603882,"about_ca_topic_score_gemma":0.002149377,"domain_scores_codex":[0.9998966,0.00001599018,0.00000533051,0.00002023671,0.00003669255,0.00002500879],"domain_scores_gemma":[0.999926,0.00002509428,0.00001626018,0.000003862452,0.00001622748,0.00001263256],"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":[0.0008323926,0.0004356295,0.002233946,0.0004164216,0.0001287622,0.0005695139,0.0001237935,0.5217109,0.4493909,0.003594088,0.001020748,0.01954279],"study_design_scores_gemma":[0.0002021603,0.0008147085,0.001209056,0.0000364111,0.0001006882,0.0001821041,0.0001102762,0.7548032,0.2374047,0.0006007585,0.004481235,0.00005471721],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9685559,0.001232845,0.02558768,0.0001343189,0.00003458571,0.0001086474,0.0003584957,0.0003361534,0.003651412],"genre_scores_gemma":[0.9541643,0.001325159,0.04194883,0.00007964497,0.000008475378,0.0002583114,0.0007381979,0.0002067607,0.001270344],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001603882,"threshold_uncertainty_score":0.005871773,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008153617688227695,"score_gpt":0.2636794800862399,"score_spread":0.2555258623980122,"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."}}