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 ...

Membrane nanopore transport gets picky

Trying to determine how negatively charged ions squeeze through a carbon nanotube 20,000 times smaller than a human hair is no easy feat.

Machine-learning tool could help develop tougher materials

For engineers developing new materials or protective coatings, there are billions of different possibilities to sort through. Lab tests or even detailed computer simulations to determine their exact properties, such as toughness, ...

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