How simple can a model of an empty viral capsid be? Charge distributions in viral capsids

TL;DR

This study models viral capsid charge distributions using experimental geometry and simple ionization models, providing detailed spatial charge data and evaluating existing models' limitations.

Contribution

It introduces a straightforward approach combining geometry and ionization models to analyze viral capsid charge distributions, highlighting limitations of previous models.

Findings

Charge distributions vary across capsids.

Existing models have limited applicability.

Detailed spatial charge data obtained.

Abstract

We investigate and quantify salient features of the charge distributions on viral capsids. Our analysis combines the experimentally determined capsid geometry with simple models for ionization of amino acids, thus yielding the detailed description of spatial distribution for positive and negative charge across the capsid wall. The obtained data is processed in order to extract the mean radii of distributions, surface charge densities and dipole moment densities. The results are evaluated and examined in light of previously proposed models of capsid charge distributions, which are shown to have to some extent limited value when applied to real viruses.