Abstract
Computational biology is an interdisciplinary field that applies the techniques of computer science, functional mathematics and statistics to address problems inspired by biology. Numerous studies have shown that structure of proteins contribute towards their functionality in a direct or indirect way. The structure of viral capsid proteins are critical for hosting and shielding the genetic material and are also crucial for viral entry. In this work, molecular energetics of mutated hepatitis B capsid protein dimer was studied for determining the stability of the virus upon single-site amino acid mutation. Results provide structural information regarding the key residues contributing to hepatitis B virion stability and synthesis. This work illustrates the salience of computational nanotechnology and paves the way for future pharmaceutical applications aimed at the destabilisation of the capsid–surface protein interactions.
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