Templated virus deposition: From molecular-scale force measurements to kinetic Monte Carlo simulations

The use of macromolecular scaffolds for hierarchical organization of molecules and materials is a common strategy in living systems that leads to emergent behavior. Here we describe an effort to relate interaction force measurements between viruses and modified substrates to the energy landscape during virus assembly on surfaces. Potentials and binding energies are then used in kinetic Monte Carlo simulations to predict assembly morphology under controlled conditions replicated experimentally. We use atomic force microscope (AFM) tips functionalized with specific chemical species to measure interactions in the assembly system, which includes Cow Pea Mosaic Virus (CPMV). CPMV virus particles were engineered to express specific functional groups to modulate the strength and kinetics of interactions and assembly morphology. We show that the CPMV morphological evolution predicted by the simulations correlates with AFM observations.