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Peer-reviewedCC BY 4.0Current Opinion in Structural Biology

Conformational landscapes in cryo-electron tomography data based on molecular dynamics simulations

  • Slavica Jonic
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Abstract

Cryo-electron tomography (cryo-ET) provides a unique window into molecular organization in cellular environments (in situ). However, the interpretation of molecular structural information is complicated by several intrinsic properties of cryo-ET data, such as noise, missing wedge, and continuous conformational variability of the molecules. These challenges shift the emphasis from high-resolution structure determination toward validation and interpretation of low-resolution density maps and analysis of conformational flexibility. Molecular dynamics (MD) simulations are particularly well suited to this task, as they provide a physically grounded way to explore continuous conformational transitions consistent with both experimental data and molecular energetics. This review focuses on the roles of MD simulations in cryo-ET, emphasizing their use in emerging methods for conformational landscape determination.

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Cite

BibTeXRIS
BibTeX
@article{jonic2026conformational,
  title = {{Conformational landscapes in cryo-electron tomography data based on molecular dynamics simulations}},
  author = {Slavica Jonic},
  journal = {Current Opinion in Structural Biology},
  year = {2026},
  month = sep,
  doi = {10.1016/j.sbi.2026.103386},
  url = {https://hal.science/hal-05696382v2},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Conformational landscapes in cryo-electron tomography data based on molecular dynamics simulations
AU  - Slavica Jonic
PY  - 2026
DA  - 2026/09/10
JO  - Current Opinion in Structural Biology
DO  - 10.1016/j.sbi.2026.103386
UR  - https://hal.science/hal-05696382v2
AB  - Cryo-electron tomography (cryo-ET) provides a unique window into molecular organization in cellular environments (in situ). However, the interpretation of molecular structural information is complicated by several intrinsic properties of cryo-ET data, such as noise, missing wedge, and continuous conformational variability of the molecules. These challenges shift the emphasis from high-resolution structure determination toward validation and interpretation of low-resolution density maps and analysis of conformational flexibility. Molecular dynamics (MD) simulations are particularly well suited to this task, as they provide a physically grounded way to explore continuous conformational transitions consistent with both experimental data and molecular energetics. This review focuses on the roles of MD simulations in cryo-ET, emphasizing their use in emerging methods for conformational landscape determination.
SN  - 0959-440X
ER  -