Researchers use supercomputer to gain insights into hepatitis B

Researchers at the University of Delaware, using supercomputing resources and collaborating with scientists at Indiana University, have gained new understanding of the virus that causes hepatitis B and the "spiky ball" that ...

A race to solve the COVID protein puzzle

Among the many unknown factors in the science of COVID-19, one involves the structures of the proteins that make up the exterior of the coronavirus. A coronavirus particle has multiple proteins, including the familiar spiky ...

Molecular simulations show how drugs block key receptors

Many pharmaceuticals work by targeting what are known as 'G-protein-coupled receptors.' In a new study, scientists from Uppsala University describe how they have been able to predict how special molecules that can be used ...

Researchers create a photographic film of a molecular switch

Molecular switches—they are the molecular counterparts of electrical switches and play an important role in many processes in nature. Such molecules can reversibly interconvert between two or more states and thereby control ...

Simulations on biologically relevant time scales achieved

Molecular dynamics simulations (MD) have become a ubiquitous tool in modern life sciences. In these simulations, the interactions between atoms and molecules and their resulting spatial movements are iteratively calculated ...

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