Density Functional Theory‐Based Molecular Dynamics of Biological Systems

Abstract

Density functional theory based molecular dynamics (DFT-MD), play an increasingly important role for the modeling of biological systems. Here we outline the principles of the DFT-MD method. Subsequently, we present selected applications in nucleic acid and enzyme chemistry, which are meant to illustrate the power and current limitations of the DFT-MD method for biomolecular simulation.