Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

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

Computer scientists at the University of California San Diego have developed a method for generating highly realistic computer-generated images of fluid dynamics in elements such as smoke. This ...

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...

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 ...

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 ...