Computational science has filled some of the open gaps which theory alone cannot resolve via closed form analytical models, primarily due to the size and complexity of the variable space and to the inherently multiscale space-time interactions. During disease processes, biological structure and function are disrupted and any medical intervention aimed at sensing, diagnosing and controlling that disease without side-effects needs to be functional on the same nanometer length scale. Progress towards an understanding of complex phenomena in biological sciences and processes from engineering is regarded as an equal and indispensable trilogy between theory, experiment, and computation. The chapter provides a description of the principal nanoscale properties and phenomena of interest in organic and synthetic materials suitable for Nanomedicine. It presents a general overview of the theoretical and multiscale modeling and simulation advances that are providing a complementary and enabling tool for the growth and development of Nanoscale science.