Ensemble Flexible-Receptor Docking Unravels the Binding Determinants of Triazolopyridine-Oxazole-Based p38α Inhibitors
收藏官方服务：
资源简介：
Molecular dynamics and ensemble-docking data for p38α in complex with triazolopyridine-oxazole (TPO) inhibitors This dataset supports the manuscript “Ensemble Flexible-Receptor Docking Unravels the Binding Determinants of Triazolopyridine-Oxazole-Based p38α Inhibitors” (T. Castro-Cázares and J. Caballero, Universidad de Talca). System. p38α MAP kinase (PDB 1ZZL) in complex with compound 1 (CP-808844). The protein was described with the ff14SB force field and compound 1 with GAFF2 parameters and AM1-BCC charges.
提供机构：
Zenodo创建时间：
2026-10-24
