Differentiable Spin-Center Diffusion Model Enables DEER-Guided Generative Pipeline of Weighted Protein Ensembles
Biological function entails the interconversion of a protein between distinct conformations, an equilibrium modulated by ligands and other physicochemical conditions. Double electron-electron resonance (DEER) spectroscopy captures these ensembles as distance distributions, P(r), between spin label pairs. However, the width of P(r) convolves protein conformational heterogeneity with the rotameric…
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