期刊
BIOPOLYMERS
卷 75, 期 4, 页码 325-337出版社
WILEY
DOI: 10.1002/bip.20120
关键词
cowpea chlorotic mottle virus; RNA coarse-grain model; Monte Carlo; Poisson-Boltzmann equation; electrostatic potential; simulation
资金
- Howard Hughes Medical Institute Funding Source: Medline
- NIGMS NIH HHS [R01 GM069702-02, R01 GM069702-01, R01 GM069702-04, R01 GM069702-03, R01 GM069702] Funding Source: Medline
Although many viruses have been crystallized and the protein capsid structures have been determined by x-ray crystallography, the nucleic acids often cannot be resolved. This is especially true for RNA viruses. The lack of information about the conformation of DNA/RNA greatly hinders our understanding of the assembly mechanism of various viruses. Here we combine a coarse-grain model and a Monte Carlo method to simulate the distribution of viral RNA inside the capsid of cowpea chlorotic mottle virus. Our results show that there is very strong interaction between the N-terminal residues of the capsid proteins, which are highly positive charged, and the viral RNA. Without these residues, the binding energy disfavors the binding of RNA by the capsid. The RNA forms a shell close to the capsid with the highest densities associated with the capsid dimers. These high-density regions are connected to each other in the shape of a continuous net of triangles. The overall icosahedral shape of the net overlaps with the capsid subunit icosahedral organization. Medium density of RNA is found under the pentamers of the capsid. These findings are consistent with experimental observations. (C) 2004 Wiley Periodicals, Inc.
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