Monte carlo vs. molecular dynamics for all-atom polypeptide folding simulations

Monte carlo vs. molecular dynamics for all-atom polypeptide folding simulations
Ulmschneider, Ulmshnedier & Di Nola, 2006 - J. Phys. Chem. B

• Compared efficient MC to all-atom MD in folding of small polypeptides
• Algorithm "concerted rotations with flexible bond angles" (CRA) can successfully find the native state
• MC folds the native state 2-2.5 times faster than the MD runs
• Thermodynamic and dynamic properties can be obtained by both methods
• 1 MD integration step of 2fs corresponds to 1 MC scan
• MC important in combination with replica exchange methods