Researchers from the UK Research and Innovation’s (UKRI) Science and Technology Facilities Council’s (STFC) Hartree Centre and IBM have provided valuable insights to understand the SARS-CoV-2 virus and its future variants.
Results from the study published in the Biophysical Journal provide insights into how viral proteins behave at the molecular level and the physical factors that are responsible for viral evolution.
Using powerful computers at the Hartree National Centre for Digital Innovation, researchers used large-scale molecular simulations to understand the SARS-CoV-2 viral spike protein and how it interacts with human cells.
The study, which builds on earlier collaborative work with the University of Oxford and the Diamond Light Source, sheds light on how genetic changes in the Omicron variants lead to structural differences at the molecular level in the spike protein in comparison to the original Wuhan strain and within two Omicron subvariants.
The SARS-CoV-2 virus, which is responsible for the COVID-19 pandemic, along with other viruses, genetically mutate throughout their lifecycle.
While most of these mutations have minimal impact on the virus, some can significantly alter its characteristics, which affect its transmission and disease severity.
Furthermore, mutations in viruses can impact how well vaccines work against them.
The team also examined glycans, which are molecules connected to human cells that influence the virus’ interaction with cells.
They found that mutations can trigger glycans to contribute to the binding process and make virus binding more effective in human cells, offering an explanation for its rapid spread.
By further understanding virus mutations at the molecular level and how they allow the virus to evolve, combined with other tools, these findings hold potential to anticipate and prepare for future and possible new mutations and variants.
David Bray, team leader, chemistry and materials, STFC Hartree Centre, said: “Determining how the [COVID-19] virus binds to human receptors is key to understanding its high infection rate and takes us a step forward to being able to combat it and future viruses.”
Ya-Wen Hsiao, computational scientist from the STFC Hartree Centre, commented: “In developing our knowledge of how the molecular mechanism works, we can contribute to the understanding of COVID-19 virus infection and help the design of vaccines or drugs.”