Advancing cryo-electron microscopy data analysis through accelerated simulation-based flexible fitting approaches

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 cr yo-EM res-olution 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 cr yo-EM data and can also assist in improving the quality of structural models. Additionally, molecular dynamics simula-tions enable the characterization of conformational heteroge-neity in cryo-EM data. We will summarize the advancements made in these techniques and highlight recent developments in this field.

Automated summary

Flexible fitting based on molecular dynamics simulation is a technique for structure modeling from cryo-EM data that has been used for nearly two decades. It provides a way to extract atomistic details of conformational changes encoded in cryo-EM data and improve the quality of structural models. Additionally, it enables 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.