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 ...

It is of primary interest to researchers and graduate students working in chemical and molecular physics requiring an overview of the subject as well as ideas for future experiments. 1. Charged ...

It seeks to explain biological function in terms of molecular structure, dynamics and organization, from single molecules to supramolecular structures. Understanding transition states (TS ...

In an era of medical care that is increasingly aiming at more targeted medication therapies, more individual therapies and more effective therapies, doctors and scientists want to be able to introduce ...

A novel machine learning framework accelerates the discovery of ionic thermoelectric materials, achieving precise Seebeck ...

Our understanding of the molecular dynamics of growing crystals is quite primitive, and it is generally not possible to explain why even simple crystals develop their characteristic shapes. A case in ...

Excited state dynamics are essential for understanding fluorescence properties in molecules, impacting their application in ...

The technique could be used to track other types of molecular movement, and to study interactions like the binding of ...

molecular modelling of soft and solid-state matter via full-atom and coarse-grained molecular dynamics, molecular thermodynamics, meso- and macroscopic modelling of multiphase polydisperse systems ...