The emerging role of physical modeling in the future of structure determination
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Abstract
Biomolecular structure determination has long relied on heuristics based on physical insight; however, recent efforts to model conformational ensembles and to make sense of sparse, ambiguous, and noisy data have revealed the value of detailed, quantitative physical models in structure determination. We review these two key challenges, describe different approaches to physical modeling in structure determination, and illustrate several successes and emerging technologies enabled by physical modeling.
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Cites
Protein 3D Structure Computed from Evolutionary Sequence Variation
Marks, D. S., Colwell, L. J., Sheridan, R., Hopf, T. A., Pagnani, A., Zecchina, R., & Sander, C. (2011) · PLoS ONE · doi:10.1371/journal.pone.0028766 · Cited by 1,144 · see citing works
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Markov state models of biomolecular conformational dynamics
Chodera, J. D., & Noé, F. (2014) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2014.04.002 · Cited by 776 · see citing works
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Developments in integrative modeling with dynamical interfaces
Ozdemir, E. S., Nussinov, R., Gursoy, A., & Keskin, O. (2019) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2018.10.007 · Cited by 17 · see citing works
- Authors
- Gaalswyk, K., Muniyat, M. I., & MacCallum, J. L.
- Affiliations
- University of Calgary (CA)
- Corresponding author
- MacCallum, Justin L
- Venue
- Current Opinion in Structural Biology
- Publisher
- Elsevier BV
- Published
- 2018-04
- Volume
- 49
- Pages
- 145-153
- ISSN
- 0959-440X (ISSN-L)
- OpenAlex
- W2952475062
- Cited by
- 28
- References
- 3
- Citations by year
- 2026: 1 · 2025: 5 · 2024: 1 · 2023: 3 · 2022: 1 · 2021: 5 · 2020: 3 · 2019: 5 · 2018: 4
- FWCI
- 0.42
- Type
- journal article
- Language
- en
- Open access
- green
- doi.org
- Licence
- cc-by-nc-nd
- www.elsevier.com/tdm/userlicense/1.0/ (tdm)
- Locations
- Current Opinion in Structural Biology (publishedVersion)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nc-nd)
- PubMed (publishedVersion)
- Funders
- Natural Sciences and Engineering Research Council of Canada
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Physical Sciences › Materials Science › Materials Chemistry › Enzyme Structure and Function
- Physical Sciences › Chemistry › Spectroscopy › Advanced NMR Techniques and Applications
- Keywords
- physical modeling, biomolecular structure determination, conformational ensembles, quantitative structure models, protein structure
- MeSH terms
- Algorithms, Models, Molecular, Models, Theoretical, Molecular Conformation, Structure-Activity Relationship
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