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

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 ...

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 ...

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 ...

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs. In the long term, this ...

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

Fiber-reinforced polymer (FRP) composites have gained widespread applications in many engineering fields, making it imperative to study long-term performance under service conditions. Due to their ...

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

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