Aug 2026
Exploring conformational dynamics of the HER2 DFG-flip using machine-learning-guided metadynamics for type II inhibitor design.
Together, these results provide a structurally grounded inactive-state HER2 model and a mechanistic framework for structure-based design of HER2 inhibitors targeting inactive kinase conformations, highlighting the applicability of deep learning CVs to systems of complex free energy landscape.
Muhammad I. Ismail, Mai Adel, Eman M. E. Dokla et al.
· Computational biology and ch... · 0 citations