Researchers at the University of Delaware have gained new insights into the virus that causes hepatitis B.
“With hepatitis B, the structure of the capsid has been known for years, but we wanted to study its motion and its influence on its surroundings,” said Jodi A. Hadden, an independent postdoctoral researcher in UD’s Department of Chemistry and Biochemistry and the lead author of the new paper.
Hadden and the research team used supercomputing resources to perform what are known as all-atom molecular dynamics simulations.
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Jodi Hadden created this depiction of the hepatitis B capsid for UD’s annual “Art in Science” exhibition, adding mathematical descriptions of the structure. The piece includes the notation in the lower left corner that the proteins forming the capsid are arranged in 12 groups of five (pentamers, shown in red) and 30 groups of six (hexmers, in blue), for a total of 240 proteins.
Molecular dynamics simulations allow researchers to study the way molecules move in order to learn how they carry out their functions in nature. Computer simulations are the only method that can reveal the motion of molecular systems down to the atomic level and are sometimes referred to as the “computational microscope.”
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