Long term dynamics of proteins and peptides

Protein folding is one of the major scientific issues of today. It is under investigation at a great many laboratories around the world, using at least as many different approaches, both experimental and theoretical. In the last few years the prevailing gap between experimental and theoretical results has progressively shrunk, but a lot remains to be done. In this thesis I have aimed to take some steps along that route, in three main areas: i) increasing simulation efficiency; ii) analysis of native protein dynamics aimed at a simplified description; and iii) rigorous comparison between experimental and theoretical results on a small (model) system. In a broader context I have investigated the dynamical behavior of the fluorescent cofactor FAD (see below), which is of great interest also for studying properties of the enzymes ... Zie: titlepages/contents