As the capabilities of generative AI models have grown, you've probably seen how they can transform simple text prompts into ...
By integrating these forces over time, MD simulations can recreate the trajectories of atoms and molecules ... and biological systems at an unprecedented level of detail. Applications in ...
The Nobel prizewinner used quantum and molecular mechanics to model the dynamics of complex chemical systems.
Molecular dynamics ... of how the molecules will interact – a force field – and are popular in materials chemistry, biochemistry and biophysics. Enhanced sampling simulations require ...
Glass might seem to be an ordinary material we encounter every day, but the physics at play inside are actually quite complex and still not completely understood by scientists. Some panes of glass, ...
In service of this goal, a trio of researchers has used machine learning to design a way to remove molecules inside ... uses differentiable molecular dynamics to design complex reactions to ...