Cited by 58Protein Structure and DynamicsAdvanced Physical and Chemical Molecular InteractionsRNA and protein synthesis mechanisms

Minimal coarse-grained models for molecular self-organisation in biology

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Hafner, Anne E, Krausser, Johannes, Šarić, Anđela·2019·Current Opinion in Structural Biology

Abstract

The molecular machinery of life is largely created via self-organisation of individual molecules into functional assemblies. Minimal coarse-grained models, in which a whole macromolecule is represented by a small number of particles, can be of great value in identifying the main driving forces behind self-organisation in cell biology. Such models can incorporate data from both molecular and continuum scales, and their results can be directly compared to experiments. Here we review the state of the art of models for studying the formation and biological function of macromolecular assemblies in living organisms. We outline the key ingredients of each model and their main findings. We illustrate the contribution of this class of simulations to identifying the physical mechanisms behind life and diseases, and discuss their future developments.

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  • Many modeling techniques needed for a first-pass approximation (e.g., coarse-graining) already exist, requiring proper scaling-up and integration into a self-consistent system.

    “Arguably, many modeling techniques needed for a first-pass approximation (e.g. coarse-graining [56–58]) already exist, requiring “just” proper scaling-up and integration into a self-consistent system.”

    From Challenges in protein docking (2020) · cites this paper as [58]

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  1. [18][18] V. VanBuren, L. Cassimeris, D. J. Odde, Mechanochemical Model of Microtubule Structure and SelfAssembly Kinetics, Biophysical Journal 89 (5) (2005) 2911-2926 -

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Authors
Hafner, A. E., Krausser, J., & Šarić, A.
Affiliations
University College London (GB)
Corresponding author
Šarić, Anđela
Venue
Current Opinion in Structural Biology
Publisher
Elsevier BV
Published
2019-10
Volume
58
Pages
43-52
ISSN
0959-440X (ISSN-L)
OpenAlex
W2950563931
Cited by
58
References
103
Citations by year
2026: 3 · 2025: 8 · 2024: 12 · 2023: 4 · 2022: 7 · 2021: 15 · 2020: 8 · 2019: 1
FWCI
0.68
Type
journal article
Language
en
Open access
Locations
  • Current Opinion in Structural Biology (publishedVersion)
  • PubMed (publishedVersion)
  • arXiv (Cornell University) (submittedVersion)
  • UCL Discovery (University College London) (submittedVersion)
  • arXiv (Cornell University)
Funders
Engineering and Physical Sciences Research Council
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › RNA and protein synthesis mechanisms
Keywords
coarse-grained models, macromolecular complexes, protein assembly, multiscale modeling, molecular machines, disease mechanisms
MeSH terms
Humans, Models, Molecular, Genomics, Protein Aggregates

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