Seminars Archive

Computer simulation of rare events in material science and biophysics by metadynamics

Abstract
The realistic simulation of complex systems in biophysics and condensed matter is one of the biggest challenges in computational chemistry. We recently introduced a method that seems to provide a manner to cope with the complexity of these systems, greatly enhancing the possibility to observe rare events in a short computational time.  In this algorithm, that we called \\\"metadynamics\\\", the normal dynamics is biased by a history-dependent potential that, in time, fills the minima in the free energy surface, allowing  an efficient exploration of the configurational space. We will present applications of this methodology to crystal structure prediction and protein folding.