Computational simulations have become a key tool for studying the behaviour of biomolecules over time. Thanks to supercomputers, molecular dynamics (MD) makes it possible to observe these processes ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

At the air-water interface, a negatively charged amino acid carries out a nucleophile attack on a gas molecule to convert it into a product. The reaction rate is enhanced due to significant reduction ...

The committee evaluates submissions received in response to Requests for Proposals for biomolecular simulation time on Anton 2, a supercomputer specially designed and built by D.E. Shaw Research ...

Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

Molecular dynamics simulations have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Employees at Lawrence Livermore National Laboratory work on a high-performance computer. Purdue researchers have collaborated with the national laboratory, using a similar high-performance computer to ...

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy's Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the ...

This proposal review committee will evaluate submissions received in response to a Request for Proposals for biomolecular simulation time on Anton 3, a supercomputer specially designed and built by ...