A Mini-Course on Computer Simulation Methods in Condensed Matter Physics
Date: August 26th, 2015
Time: 9:15am (1h)
Location: Seminar room MAINZ, Staudinger Weg 9, third floor, room 03-122
Lecture by Prof. Dr. David P. Landau
Center for Simulational Physics, The University of Georgia, USA
Coarse-grained models for proteins offer the opportunity to study the essence of protein folding while avoiding the immense complications of all-atom degrees of freedom and interaction potentials. In the real world, the understanding of protein behavior is complicated by the presence of mutations. We have developed a heuristic method for determining the ground-state degeneracy of hydrophobic-polar (HP) lattice proteins, based on a combination of Wang-Landau sampling and multicanonical sampling Monte Carlo methods. With this approach we performed comprehensive studies of single-site mutations in specific HP proteins with different amino acid sequences. The effects in which we are interested include structural changes in ground states, changes of ground-state energy, degeneracy, and thermodynamic properties of the system. With respect to mutations, both extremely sensitive and insensitive positions in the HP sequence have been found, i.e. ground-state energies and degeneracies, as well as other thermodynamic and structural quantities, may be either largely unaffected or may change significantly due to mutation.
FREE coffee and bagels at the lecture!