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 ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Molecular dynamics (MD) simulations have become a powerful tool in the ever-growing fields of molecular biology and drug development. While many MD simulation techniques exist, parallel cascade ...

The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...

Wafer Scale Engine Unlocks 1.1 Million Simulations Steps/Sec, Enabling Scientists to Perform Two Years’ Worth of GPU-Based Simulations in a Single Day on Cerebras SUNNYVALE, Calif.--(BUSINESS ...

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 ...

Cryo-EM structures of human aquaporin AQP2 bound to the anti-trypanosomal drugs pentamidine and melarsoprol identify the molecular mechanism for drug-resistant sleeping sickness.

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 ...

This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...

(Nanowerk News) PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report ...