2023Miyashita MD

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Miyashita, Osamu / Tama, Florence. Advancing cryo-electron microscopy data analysis through accelerated simulation-based flexible fitting approaches. 2023. Current Opinion in Structural Biology, Vol. 82, p. 102653


Flexible fitting based on molecular dynamics simulation is a technique for structure modeling from cryo-EM data. It has been utilized for nearly two decades, and while cryo-EM resolution has improved significantly, it remains a powerful approach that can provide structural and dynamical insights that are not directly accessible from experimental data alone. Molecular dynamics simulations provide a means to extract atomistic details of conformational changes that are encoded in cryo-EM data and can also assist in improving the quality of structural models. Additionally, molecular dynamics simulations enable the characterization of conformational heterogeneity in cryo-EM data. We will summarize the advancements made in these techniques and highlight recent developments in this field.




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