Supercritical water, a mysterious state where water behaves like both a liquid and gas, has long puzzled scientists.

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 (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 ...

Scientists from UC San Diego have uncovered a key finding to one of water's unique properties: at high pressure and low temperature, liquid water separates into two distinct liquid phases — one ...

In the water molecule, the oxygen and hydrogen atoms share electrons in covalent bonds. There are a total of 10 protons and 10 electrons, so the water molecule is neutral. The electron cloud model ...

Water can exist in two liquid states under extreme conditions, reshaping our understanding of its molecular behavior.

A recent study carried out my a group from MIT has introduced MDGen, a generative modeling approach for molecular dynamics (MD). This flexible surrogate model aims to reduce computational costs ...

Chemists identify a single molecule that naturally tiles in nonrepeating patterns, which could help build materials with novel electronic properties.