Author Summary Dynamic force experiments, which have become available to explore the physical properties of biological assemblies, oftentimes reveal results that are difficult to understand without theoretical framework. We employed a multiscale modeling approach-a combination of Molecular Dynamics simulations of atomic structures with Langevin simulations of coarse-grained models of virus shells-to characterize the degrees of freedom defining the deformation and structural collapse of biological particles tested mechanically. This enabled us to develop an analytical model that provides meaningful interpretation of force-deformation spectra available from single-particle nanoindentation experiments. The Fluctuating Nonlinear Spring (FNS) model of uniaxial particle's deformation captures essential features of the force-deformation spectra as observed in nanomanipulations in vitro and in silico: initial non-linearity, then a subsequent force decrease transition due to structural collapse. Our theory uniquely combines the elements of continuum mechanics with the statistics of extremes, enabling one to gather mechanical and statistical characteristics of nanoparticles, which determine the Hertzian deformation of the particle's protein layer, and bending deformation and structural damage to the particle structure. We have demonstrated how the FNS theory can accurately model the deformation of several viral shells, showing promising model applications for describing a variety of natural and synthetic nanoparticles.
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