Nowadays, several computational approaches and advanced algorithms are available worldwide to perform calculation on systems of different sizes (from small molecules to solvated proteins, from bulk to hybrid-interfaces) and with different accuracy (from highly-correlated wavefunction methods to semiempirical tight-binding, from atomistic approaches to coarse-grained methods).
Despite the impressive advances in specific fields, much less attention has been paid to the multiscale integration of all the different techniques, because strong interdisciplinary competences in chemistry, physics, biology, and computer science are required.
We aim at developing a new computational infrastructure for advanced modeling of systems of interest for the Drug-Discovery-Development-and-Diagnostic (D4), Environment-Health-and-Safety (EHS), Smart-Materials (SM), and Energy platforms.
Research activities in all these diverse fields need tools and models for the quantitative description and control of structure and dynamics at the nanoscale. Computational methods bear the promise of being able to address these fields within a unified approach, enabling the rational design of novel drugs and molecular machines for nanomedicine, devices for optoelectronics, biophysics, and new smart materials.
The fields of Computational Material-/Nano-/Bio-Sciences are rapidly growing not only thanks to the constant increase of the available computational power, but also due to the development of new theoretical methods and optimized algorithms.