Molecular Dynamics and Quantum Mechanics of RNA: Conformational and Chemical Change We Can Believe In
Researchers in the Nils Walter Lab are combining computational quantum mechanics with molecular dynamics techniques to further our understanding of how RNA works by providing more detail on its structure and dynamics.
Molecular dynamics simulations of RNA are a powerful tool to expand on experimental structures and biochemical data, providing unique atomistic descriptions of the dynamic roles of nucleobases, the backbone, counterions, and individual water molecules in imparting biological function to RNA. Experiments benefit from a side-by-side comparison with simulations, where molecular dynamics can serve to refine, interpret, and better understand existing experimental structures. Quantum mechanics calculations ... can further build on MD simulations to access reaction chemistry.
Full Article is in the Journal of the American Chemical Society.
For more information on the researchers, visit the Walter Lab web site.