ABSTRACT
Nanotechnology research and development is outlined as a major priority in the National Strategic plans of more than 20 countries around the world [1]. Presently, the United States leads in conducting clinical trials of nanomaterials [2]. Nanostructures are typically between 0.1 and 100 nanometers (nm) in size. This is the scale at which basic functions of biological systems (e.g., protein molecules) operate. However, nanosized materials display unusual physical and chemical properties, that is, quantum properties. Such changes in properties of materials are due to an increase in surface area compared to volume as particles get smaller. Engineering at the nanoscale level is no simple feat, and scientists need to come up with completely different solutions to build from the bottom-up rather than using traditional top-down manufacturing techniques. This chapter presents a brief overview of
the computational methods used for engineering a group of nanomaterials known as 3D nano-objects,* that is, materials where all three dimensions are at nanometric scale; 3D nanoobjects include nanomaterials, such as fullerene, quantum dots, dendrimers, nanoparticles (NPs), and nanopowders, which are among the most important nanomaterials in this group used in the eld of medicine, nanomedicine. Concepts and principles of computations as well as methods and problems of computing simulations and modeling 3D nanoobjects are discussed in Section 5.2. In Section 5.3, discussion of the computational methods used for simulating such objects is focused on the case problem of protein design.
