ABSTRACT
Many intriguing biological phenomena including protein folding, protein interaction with lipids, and other biomolecules occur on nanoscale [1]. Rapid growth in nanotechnology combined with biological applications revolutionized disease detection and treatment methodologies. For example, functional nanoparticles found to be effective in tumor detection and their treatment procedure as well [2]. Nano-bio interface involves a fruitful combination of nanotechnology and biomaterials [3]. Probing nano-bio interface using advanced experimental technologies has been described in previous chapters. In this chapter, a detailed description of computational efforts with a focus on understanding nano-bio interface from a molecular viewpoint is provided. Examples include model biological cell interaction with nanomaterials and other biomolecules using multi-scale molecular dynamics (MD) simulation studies. This chapter also presents a systematic comparison between experimental and computational studies, highlighting the need and usefulness of computational tools in providing a comprehensive picture of nano-bio interface.
