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 ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

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 ...

Professor Jiawen Chen and Associate Researcher Yan Wang from South China Normal University, in collaboration with Professor ...