Abstract
Actin is an important cytoskeletal protein that serves as a building block to form filament networks that span across the cell. These networks are orchestrated by a myriad of other cytoskeletal entities including the unbranched filament–forming protein formin and branched network–forming protein complex Arp2/3. Computational models have been able to provide insights into many important structural transitions that are involved in forming these networks, and into the nature of interactions essential for actin filament formation and for regulating the behavior of actin-associated proteins. In this review, we summarize a subset of such models that focus on the atomistic features and those that can integrate atomistic features into a larger picture in a multiscale fashion.
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This study was financially supported in part by the National Science Foundation through NSF Grant CHE-1465248 and Materials Research Science and Engineering Center (MRSEC) grant DMR-14207090, and Department of Defense Army Research Office (ARO) through MURI grant W911NF1410403.
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Fikret Aydin declares that he has no conflict of interest. Harshwardhan H. Katkar declares that he has no conflict of interest. Gregory A. Voth declares that he has no conflict of interest.
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Aydin, F., Katkar, H.H. & Voth, G.A. Multiscale simulation of actin filaments and actin-associated proteins. Biophys Rev 10, 1521–1535 (2018). https://doi.org/10.1007/s12551-018-0474-8
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DOI: https://doi.org/10.1007/s12551-018-0474-8
Keywords
- Coarse-graining
- Cytoskeleton
- Protein dynamics
- Protein-protein interactions
- Molecular dynamics
- Enhanced sampling