Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

In the current SARS-CoV-2 disease (COVID-19) pandemic, the structural understanding of
new emerging viruses in relation to developing effective treatment and interventions are very …

Viruses play a role in a significant portion of human diseases, as well as those of other
animals, plants, and bacteria. This chapter focuses on the use of theoretical and …

Understanding how virus capsids assemble around their nucleic acid (NA) genomes could
promote efforts to block viral propagation or to reengineer capsids for gene therapy …

Hepatitis B virus (HBV) is an endemic, chronic virus that leads to 800000 deaths per year.
Central to the HBV lifecycle, the viral core has a protein capsid assembled from many copies …

Understanding the pathways by which viral capsid proteins assemble around their genomes
could identify key intermediates as potential drug targets. In this work, we use computer …

Background Human papillomavirus (HPV) vaccines based on major capsid protein L1 are
licensed in over 100 countries to prevent HPV infections. The yeast-derived recombinant …

Directed self-assembly of designed viral capsids holds significant potential for applications
in materials science and medicine. However, the complexity of preparing these systems for …

Computational modeling of assembly is challenging for many systems, because their
timescales can vastly exceed those accessible to simulations. This article describes the …

We propose and investigate an extension of the Caspar–Klug symmetry principles for viral
capsid assembly to the programmable assembly of size-controlled triply periodic polyhedra …