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 ...

and apply molecular quantum methods and models applicable to systems containing thousands of atoms with predictive accuracy. Simulations and dynamics will be realized for nanometer-scale molecules and ...

Such techniques are dependent on a description of how the molecules will ... affecting monomer dynamics and filament stability. Using molecular dynamics simulations, the study reveals that ...

Computationally, the energy landscape is explored by starting with a given structure (a given substate) and then using molecular dynamics to ... scales covered by the simulations rarely reach ...

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 ...

As part of her CAREER award, Bilodeau and her group are using PepMNet to develop the first rapid predictive tool for understanding surface-water interactions of tethered peptides. If successful, it ...