The Nobel prizewinner used quantum and molecular mechanics to model the dynamics of complex chemical systems.

By integrating these forces over time, MD simulations can recreate the trajectories of atoms and molecules, revealing dynamic ... to decode the complexities of materials and biological systems at an ...

Krueger of Harvard University, but to which each co-author contributed equally, uses differentiable molecular dynamics to design ... of patchy particle simulations within a differentiable library.

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 ...