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Author

D. T. Major

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Aug 2026

Integrating Parallel-Bias Metadynamics-Metainference and Relaxation Dispersion NMR to Resolve Hidden Conformational States Driving Toxin-Channel Recognition.

Conformational dynamics in toxin inhibitors are an important contributor to ion channel affinity, yet toxin multidimensional energy landscapes remain largely unexplored. In the current work, we combine parallel-bias metadynamics-metainference (PBMetaD) simulations with relaxation dispersion NMR to define, at atomistic...

Chen Timsit Shmueli, Miriam Gulman, D. T. Major et al. · 0 citations

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