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The emerging role of physical modeling in the future of structure determination
Open accessPreprint — published as 10.1016/j.sbi.2018.03.005 · Paper page
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. Highlights: Quantitative physical modeling is emerging as a key tool in structure determination There are different approaches to incorporate physical modeling into structure determination Modeling conformational ensembles and making sense of sparse, noisy, and ambiguous data are two challenges where physical modeling can play a prominent role
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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
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Metadata
- 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
- openRxiv
- Published
- 2017-12-04
- Volume
- 49
- Pages
- 145-153
- ISSN
- 0959-440X (ISSN-L)
- OpenAlex
- W2952475062
- Cited by
- 28
- References
- 1
- 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
- Locations
- Current Opinion in Structural Biology (publishedVersion)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nc-nd)
- PubMed (publishedVersion)
- Funders
- Canada Research Chairs
- Natural Sciences and Engineering Research Council of Canada
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Structural Biology › 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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