Mathematicians unleash multifold speed boost for supercomputer simulations of molecules

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with ...
Nanowerk

Understanding Molecular Dynamics Simulations in Nanotechnology

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 ...
Phys.org

Molecular dynamics simulations use atomistic force field to capture RNA folding with high accuracy

Ribonucleic acid (RNA) is one of life's most versatile molecules, with roles going far beyond being a messenger of genetic code, as it is fundamentally involved in gene regulation, processing, and ...
Nature

Molecular dynamics simulations suggest the potential toxicity of fluorinated graphene to HP35 protein via unfolding the α-helix structure

Fluorinated graphene, a two-dimensional nanomaterial composed of three atomic layers, a central carbon layer sandwiched between two layers of fluorine atoms, has attracted considerable attention ...
Drug Target Review

European initiative aims to bring molecular dynamics into mainstream drug discovery

What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...
Nature

Enhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol

Lithium-ion batteries (LIBs) have become an essential technology for the green economy transition, as they are widely used in portable electronics, electric vehicles, and renewable energy systems. The ...

Hidden molecular code in tosyl groups directs pillararene formation and assembly, study finds

A research team at Mahidol University, Thailand, has discovered that tosyl groups, long regarded as routine synthetic handles ...
Vietnam Investment Review on MSN

SCNet AI deploys AI and HPC to put scientific research agents within reach

HONG KONG SAR - Media OutReach Newswire - 25 June 2026 - Recently, SCNet.AI (www.scnet.ai) headquartered in Hong Kong has officially launched as a global AI&HPC computing service platform. With an ...

Two-Day Workshop on Next-Generation Molecular Modelling and AI-Driven Drug Discovery Concludes at OU

Generation Molecular Modelling, Simulation, Free Energy Methods & Synthesis: An End-to-End Workflow from Structure- and ...