Toxic effects of aluminum in the human body have been reported. How aluminum can access the human organism is of primary importance. This implies knowledge about the kinetics, solubility and mobility of this element. In this sense, the speciation of aluminum has attracted the attention of many research groups. Aluminum is able to form a variety of hydrolysis products depending on the pH conditions, but Al(III) can also complexate with a variety of organic, inorganic or phosphate ligands.
Surface attached ligands modify important properties of nanomaterials, including photophysics, charge transport, catalysis and magnetism. Chemical functionalization has been proven to be very useful in designing materials with specific electrical and optical properties. Moreover, the application of nanomaterials in biology and medicine is based on the ability to make them water soluble and to cap them with specific surfactants in order to facilitate selective binding to target biomolecules or subcellular structures.
All-atom dynamics of realistic systems spans a wide range of characteristic times and the integration time step that is used for evolving the system has to be commensurate with the fastest dynamics, namely of the order of 1 fs. As a result, the time scales that can be currently simulated are in the range of hundreds of nanoseconds or a microsecond for classical molecular dynamics and in the range of a few nanoseconds for first-principles molecular dynamics. However, most phenomena of interest (protein folding, protein-protein interactions, conformational transitions...) take place on time scales that are orders of magnitude larger, and are, therefore, rare events on the currently accessible simulation time.
Drugs play an important role in our world, not only as effective substances for the prevention, diagnosis and treatment of disease, but also to improve “quality of life”. The process of drug design involves not only understanding the characteristics of the target, the ligand and the environment. A deep understanding of the action mode at molecular level is mandatory.