Exploring the mechanisms and kinetics of small peptides towards the search for the global minimum through molecular dynamics simulations
EMSL Project ID
25429
Abstract
Protein folding is one of the most important and unresolved problems in life science. Given the high complexity of the proteins potential energy surface, it is quite amazing, how nature succeeds to fold the proteins in a relatively short time. Simulations of proteins is computationally very expensive, so small peptides are considered here. This proposal suggests an investigation of the mechanisms and kinetics of small peptides towards the search of the global minimum. In particular, the emphasis of this study lies in finding the mechanism that leads to the reduction of the searched phase space (especially stable conformers) going from smaller to larger peptides. This question will be resolved by using long-time molecular dynamic simulations.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-06-22
End Date
2009-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members