Abstract
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.
Original language | English |
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Pages (from-to) | 569-581 |
Number of pages | 13 |
Journal | Biochemical Society Transactions |
Volume | 50 |
Issue number | 1 |
DOIs | |
State | Published - Feb 2022 |
Externally published | Yes |
Funding
supported by DOE BES (DE-FG02-91ER20021). AS acknowledges the support from start-up funds from the SMS and CASD at Arizona State University, as well as support from CAREER award by NSF-MCB 1942763. J.W.V. acknowledges the support from the National Science Foundation Graduate Research Fellowship under Grant no. 2020298734. D.S. and J.V.V. acknowledge support from the MSU-DOE Plant Research Laboratory, supported by DOE BES (DE-FG02-91ER20021). AS acknowledges the support from start-up funds from the SMS and CASD at Arizona State University, as well as support from CAREER award by NSF-MCB 1942763. J.W.V. acknowledges the support from the National Science Foundation Graduate Research Fellowship under Grant no. 2020298734. D.S. and J.V.V. acknowledge support from the MSU-DOE Plant Research Laboratory,
Funders | Funder number |
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MSU-DOE | |
MSU-DOE Plant Research Laboratory | |
NSF-MCB | 1942763 |
National Science Foundation | 2020298734 |
Basic Energy Sciences | DE-FG02-91ER20021 |
Arizona State University |