DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective

Static and molecular dynamics (MD) calculations based on density-functional theory (DFT) are emerging as a valuable means for simulations in the field of biology, especially when coupled with classical simulations. In this contribution, we point out the strengths as well as the limitations of the DFT–MD method, and its possible use to complement existing approaches. Recent applications to systems of biochemical and pharmacological interest are discussed, and an outline is given of steps to be taken regarding future calculations.