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 ...

It seeks to explain biological function in terms of molecular structure, dynamics and organization, from single molecules to supramolecular ... and molecular dynamics simulations was implemented ...

In an era of medical care that is increasingly aiming at more targeted medication therapies, more individual therapies and ...

Such techniques are dependent on a description of how the molecules will interact ... agents such as silver iodide. Using molecular dynamics simulations, the authors show that dipolar interaction ...

Researchers at Rice University have made a meaningful advance in the simulation of molecular electron transfer—a fundamental process underpinning countless physical, chemical and biological ...