Coronavirus peplomer charge heterogeneity

Abstract

Recent advancements in viral hydrodynamics afford the calculation of the transport properties of particle suspensions from first principles, namely, from the detailed particle shapes. For coronavirus suspensions, for example, the shape can be approximated by beading (i) the spherical capsid and (ii) the radially protruding peplomers. The general rigid bead-rod theory allows us to assign Stokesian hydrodynamics to each bead. Thus, viral hydrodynamics yields the suspension rotational diffusivity, but not without first arriving at a configuration for the cationic peplomers. Prior work considered identical peplomers charged identically. However, a recent pioneering experiment uncovers remarkable peplomer size and charge heterogeneities. In this work, we use energy minimization to arrange the spikes, charged heterogeneously to obtain the coronavirus spike configuration required for its viral hydrodynamics. For this, we use the measured charge heterogeneity. We consider 20 000 randomly generated possibilities for cationic peplomers with formal charges ranging from 30 to 55. We find the configurations from energy minimization of all of these possibilities to be nearly spherically symmetric, all slightly oblate, and we report the corresponding breadth of the dimensionless rotational diffusivity, the transport property around which coronavirus cell attachment revolves.