Molecular dynamics

Molecular Dynamics

Molecular Dynamics (MD) simulates the time-dependent interaction of molecules at the microscopic level, using either a classical force field approach or ab-initio methods. With the recent increase in computer performance, molecular dynamics research has become increasingly applied in a wide range of application areas, including chemistry, biology and materials science.

At EPFL, MD research is undertaken using different approaches and various software packages. Fundamental studies investigate the development of advanced techniques and an evaluation of their accuracy. A wide range of specific applications areas are addressed, such as chemical reactions and photoactive systems in gas phase and in solution, disordered materials and oxide-semiconductor interfaces, the biophysical and biochemical properties of bacterial and viral systems, and tailored material design.

Specific laboratories involved in MD research include: