The understanding of the kinetics of protein folding is one of the key problems in biomolecular research.
Since molecular dynamics (MD) simulations of realistic protein models incorporating all atoms and the interaction
with the solvent is extremely exhaustive and cannot be performed over the relevant timescales,
usually Markov dynamics in Monte Carlo (MC) simulations is studied instead.
In this project it shall be tried to compare statistics and dynamics for strongly simplified, coarse-grained
protein models by performing MD and MC simulations. Two main questions are apparent:
- Is MD capable to produce correct canonical statistics?
- Is the path to fold obtained with MC simulations comparable to what is seen with MD simulations?
|