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Title: Exploring cryo-electron microscopy with molecular dynamics
Single particle analysis cryo-electron microscopy (EM) and molecular dynamics (MD) have been complimentary methods since cryo-EM was first applied to the field of structural biology. The relationship started by biasing structural models to fit low-resolution cryo-EM maps of large macromolecular complexes not amenable to crystallization. The connection between cryo-EM and MD evolved as cryo-EM maps improved in resolution, allowing advanced sampling algorithms to simultaneously refine backbone and sidechains. Moving beyond a single static snapshot, modern inferencing approaches integrate cryo-EM and MD to generate structural ensembles from cryo-EM map data or directly from the particle images themselves. We summarize the recent history of MD innovations in the area of cryo-EM modeling. The merits for the myriad of MD based cryo-EM modeling methods are discussed, as well as, the discoveries that were made possible by the integration of molecular modeling with cryo-EM. Lastly, current challenges and potential opportunities are reviewed.  more » « less
Award ID(s):
1942763
NSF-PAR ID:
10396383
Author(s) / Creator(s):
; ; ; ; ;
Date Published:
Journal Name:
Biochemical Society Transactions
Volume:
50
Issue:
1
ISSN:
0300-5127
Page Range / eLocation ID:
569 to 581
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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