A study published in Nature Physics provides new molecular-level evidence from simulations that liquid water is not a single ...

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

Why does water roll off a duck's back but spread on clean glass? For macroscopic (millimeter-scale) drops, this behavior can ...

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 ...

In recent years, Non-adiabatic molecular dynamics (NAMD) has achieved remarkable success in revealing the ultrafast microscopic mechanism of excited state dynamics in complex systems where electronic ...

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

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...

Molecular dynamics (MD) simulations constitute a cornerstone of theoretical chemistry, enabling the atomistic investigation of molecular structure, dynamics and reactivity. By numerically integrating ...

Researchers test state-of-the-art models on diverse RNA structures, opening doors for RNA-based therapies and drug design Ribonucleic acid (RNA) is one of life’s most versatile molecules, with roles ...

One of the most frequently asked questions about quantum computers is a simple one: When will they be useful? If you talk to people in the field, you’ll generally get a response in the form of another ...