This course will provide training in computational problem-solving techniques used to understand and predict properties of nanoscale systems for nanomedicine applications. We will focus on applications in cancer discovery and treatment using nanoparticles. The nanodrug, selectively delivered to the tumor site, can be activated by radiation for a strong drug release, or nanoparticles can be used as a drug themselves by producing biological damage through thermal and mechanical ablations or charged particle emission. The nanodrug design includes the physical properties like material, optical, thermal, etc., and morphological properties (shape, size and structure) of nanoparticles. Emphasis of this course will be placed on how to use simulations effectively to predict plasmonic properties that occur at the nanoparticles, and compute the optical properties of normal and cancerous cell organelles for the selective nanophototherapy applications. As a result of these simulations we will predict the optimal wavelength of radiation and the size of nanoparticles of given material for nanodrug design in cancer therapy and diagnostics.