By combining AI with molecular dynamics simulations, researchers have developed a new tool to more accurately predict how ...

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 ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: ...

Hydrodesulfurization reaction, as the last step of hydrothermal cracking reaction, is of great significance for the reduction of viscosity and desulfurization of heavy oil. Based on Density Functional ...

Imagine tugging on a Chinese finger trap. The harder you pull, the tighter it grips. This counterintuitive behavior also exists in biology.

By combining AI with molecular dynamics simulations, researchers at the Department of Energy's Oak Ridge National Laboratory have developed a new tool to more accurately predict how plants and helpful ...

By combining AI with molecular dynamics simulations, researchers at the Department of Energy’s Oak Ridge National Laboratory have developed a new tool to more accurately predict how plants and helpful ...