Camilla Spreti — University of Trento, TIFPA-INFN #
A Wang-Landau-based approach to sample the configurational space of complex biomolecules #
The Wang-Landau algorithm is a particular Monte Carlo method, which aims to estimate the density of the states (dos) of a system through a random walk, which visits the available energy space. This allows to access the thermodynamic properties of the system at each temperature, since the dos does not depend on the temperature.  Although the algorithm was originally developed to study discrete systems, we propose a modified version of the method for sampling continuous systems, such as protein chains and complex molecules. In this framework the algorithm is coupled with a Brownian molecular dynamics, following the overdamped Langevin equation, in order to consider real physical configurations, even rare ones that are not easily reachable with classic MC moves.