Molecular dynamics model uses topological order parameter to show stratification of water molecules based on density.

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, ...

All-atom equilibrium molecular dynamics simulations were employed to investigate the structural and dynamical properties of interfacial water on the magnesium oxide surface. The solid support was ...

Scientists had assumed that the ice in space was purely amorphous, but new experiments show it can have a partly crystalline ...

Scientists found low-density amorphous ice in space isn’t fully random - it hides tiny crystals, reshaping our understanding ...

An investigation is underway after hazmat was called to a commercial structure in Vandalia early Tuesday morning.

New UK-led research finds that some space ice forms crystals, challenging long-held beliefs that it’s entirely amorphous and ...

"Space ice" contains tiny crystals and is not a completely disordered material like liquid water, as previously assumed, ...

We highlight the ability of molecular simulations to reproduce experimentally observed structures, setting the stage for in silico design of vapor-deposited glasses in the coming decade. Finally, we ...