Molecular Dynamics and Simulation

Molecular dynamics (MD) simulations have emerged as efficient tools for understanding biological systems ranging from sub-nanometer level up to micrometer level with accuracy comparable to experimental results. MD simulation has been an inevitable approach to provide mechanisms of atomic level understanding of macromolecule's dynamical behaviors. In this review, we provide a short introduction of basics of molecular dynamics simulations, followed by illustrations of recently developed advance techniques used aligned with MD, as well as the applications and the combinations of MD with other methods in computational biology field.