Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems

Molecular dynamics based on density-functional theory is emerging as a valuable method for simulations in biochemistry and biology. In this contribution, the foundations of the method are recalled and the discussion
focuses on its strength for applications to real systems, on its current limitations and on recent useful extensions.
Very recent applications to systems of biochemical and pharmacological interest are briefly introduced, such as
the study of metal-binding to biological molecules.