Abstract
Modern cryo-EM provides high-resolution structures of multiple conformational states of biomolecules and biomolecular complexes from heterogeneous samples, yielding spectacular insights into their conformational heterogeneity and functional mechanisms. This approach is limited, however, to highly populated states and lacks a detailed description of the dynamics and energetics of the transitions between these states. Here we show that molecular dynamics (MD) -based structure refinement methods can be used not only to obtain such information, but also to provide time resolved pathways for each atom of the system.
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