Scientific Computing, the Hidden Key Technology

by Peter Deuflhard (Berlin)

Tuesday 17 Apr 2012, 16:00 → 18:00 Europe/Rome

Aula Conversi (Dipartimento di Fisica - Ed. G. Marconi)

The talk will give two types of real-world problems where the speaker and his research group have worked on. (a) Biotechnology: The new mathematical concept of conformation dynamics (nowadays also named Markov state modeling) has led to breakthroughs in computational molecular design. The development of the basic ideas will be briefly sketched. As an example, the design of a pain-relief drug is given, which would have required roughly one year of computing time on the special purpose supercomputer ANTON with the traditional molecular dynamics algorithms. (b) Computational therapy and surgery planning: New adaptive finite element methods in 3D have led to the construction of individual virtual patients and to results of medical importance, e.g., in cranio-maxillo-facial surgery planning. Here affine conjugate Newton methods in function space play a decisive role.