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 ...

At the request of the Pittsburgh Supercomputing Center (PSC) and D.E. Shaw Research (DESRES), the National Academies of Sciences, Engineering, and Medicine will appoint a fifteenth committee of ...

We aim to understand how atomic details regulate structure, dynamics and function of biomolecules. We use mainly classical molecular dynamics (MD) simulations together with solid and solution state ...

Using molecular dynamics simulations, the authors show that dipolar interaction with an irregular substrate leads to the formation of specific ice structures that reveal an unconventional ...

Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics (MD) with atomistic ... in molecular simulations of materials under ...