Data for QM/MM study of the protonation state of Lys599 in the IRE1 kinase active site.
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Classical MD trajectories, QM/MM optimizations and QM/MM-Meta-WT dynamics data for IRE1 in apo form and bound to GSK2850163 and sulfonamide inhibitor, respectively. Classical MD simulations were performed using Desmond in the Schrödinger package, and QM/MM minimizations and metadynamics are perfoemd with the CP2K package.
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Zenodo创建时间：
2025-08-08
