期刊
NATURE COMMUNICATIONS
卷 11, 期 1, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41467-020-14752-9
关键词
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资金
- Agilent Graduate Fellowship
- Stanford Interdisciplinary Graduate Fellowship
- NSF-CREST Center for Cellular and Bio-molecular Machines at UC Merced [NSF-HRD-1547848]
- National Science Foundation (NSF) [DMS-1616926]
- NSF [DMR-1608862, PHY-1607611]
- NSF CAREER Award [MCB-1149328]
- NIH Director's New Innovator Award [DP2-OD006466]
- Allen Discovery Center at Stanford University on Systems Modeling of Infection
- National Institutes of Health [R01GM116961]
- National Science Foundation [ACI-1548562]
- National Center for Research Resources [1S10OD01227601]
In many rod-shaped bacteria, the actin homolog MreB directs cell-wall insertion and maintains cell shape, but it remains unclear how structural changes to MreB affect its organization in vivo. Here, we perform molecular dynamics simulations for Caulobacter crescentus MreB to extract mechanical parameters for inputs into a coarse-grained biophysical polymer model that successfully predicts MreB filament properties in vivo. Our analyses indicate that MreB double protofilaments can exhibit left-handed twisting that is dependent on the bound nucleotide and membrane binding; the degree of twisting correlates with the length and orientation of MreB filaments observed in vitro and in vivo. Our molecular dynamics simulations also suggest that membrane binding of MreB double protofilaments induces a stable membrane curvature of similar magnitude to that observed in vivo. Thus, our multiscale modeling correlates cytoskeletal filament size with conformational changes inferred from molecular dynamics simulations, providing a paradigm for connecting protein filament structure and mechanics to cellular organization and function.
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