Optimization of the three-dimensional structure of molecular clusters
Discovering the three dimensional shape of a molecule is something which can be done viewing the problem as a minimization one, in which the objective to be minimized is the potential energy of the molecule and the variables are three-dimensional coordinates of each atom. Within this field many models and methods are available.
Recently some particularly efficient methods have been published for large scale problems. We propose to implement some of these strategies and to integrate them within the software available in the lab.
Supervisor: Fabio Schoen
Candidate: Alberto Catarinicchia
Date: 09/2012
Laurea: triennale Ingegneria Informatica