Computational simulation and modelling of biological macromolecules for studies of their folding processes

Abstract

The use of computational simulations in the study of biological systems is gaining prominence position in the scientific community in the last decades. The possibility to obtain a perfect description in atomic/molecular level of the involved physicochemical phenomena makes that tool highly useful. Besides, the rapid development of the computational power allows study of more and more larger systems and with more richness of details. Among the countless application possibilities, the study of folding process of proteins through computational simulations is one of the grand challenges of the current science, being the main line of important scientists' research in the whole world. The present project has as purpose to introduce the student in this research area starting from the knowledge of different techniques of computer simulation, as Molecular Dynamics (DM) and Monte Carlo (MC), applied to the folding process of globular proteins, as well as the learning of techniques for computer programming, which are useful to the modelling of systems and in the analysis of the results. The starting point for these studies will be the folding of Villin headpiece, a small and very well studied protein (36 amino acids).