Nipah virus polymerase MD evaluation outputs — BMS-986205 and ERDRP-0519 (RMSD, RMSF, MM-GBSA, PLIF, contacts; run h04262331 + recovery r0427e)
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Evaluation outputs for all four 10 ns MD simulation cases (A_ERDRP_WT, B_ERDRP_MUT, C_BMS_WT, D_BMS_MUT) produced by the Stage 7/8 analysis pipeline (eval run h04262331). Includes RMSD, RMSF, MM-GBSA, interaction entropy, per-residue decomposition, hydrogen-bond/contact analysis, PLIF, pocket volume, PCA, and manuscript comparison figures as CSV, JSON, PNG, and PDF files. Recovery run r0427e patches RMSF (all cases), contacts (B/C/D), and PLIF (D_BMS_MUT). Packaged as per-case tar.gz archives. Part of the dataset supporting: 'Mutation-aware computational repurposing of BMS-986205 for the Nipah virus RNA-dependent RNA polymerase'.
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Zenodo创建时间:
2026-06-08



