AI Article Synopsis
- Researchers have struggled to determine the exact structure of SARS-CoV-2, particularly its envelope which protects the viral RNA and contains key proteins.
- The study utilizes advanced computational modeling to analyze the dynamic interactions of the underexplored membrane (M) protein, revealing that M proteins can form large, filament-like structures.
- Findings from molecular dynamics simulations confirm the stability of the envelope and align with existing experimental data, showcasing a new method for modeling viral structures from scratch.
Article Abstract
Despite tremendous efforts, the exact structure of SARS-CoV-2 and related betacoronaviruses remains elusive. SARS-CoV-2 envelope is a key structural component of the virion that encapsulates viral RNA. It is composed of three structural proteins, spike, membrane (M), and envelope, which interact with each other and with the lipids acquired from the host membranes. Here, we developed and applied an integrative multi-scale computational approach to model the envelope structure of SARS-CoV-2 with near atomistic detail, focusing on studying the dynamic nature and molecular interactions of its most abundant, but largely understudied, M protein. The molecular dynamics simulations allowed us to test the envelope stability under different configurations and revealed that the M dimers agglomerated into large, filament-like, macromolecular assemblies with distinct molecular patterns. These results are in good agreement with current experimental data, demonstrating a generic and versatile approach to model the structure of a virus de novo.
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| http://dx.doi.org/10.1016/j.str.2023.02.006 | DOI Listing |
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