Generalized ensemble techniques and protein folding simulations

Document Type

Conference Proceeding

Publication Date



The thermodynamics of folding was studied for all-atom protein models employing generalized-ensemble approach. The generalized-ensemble techniques were well suited for the prediction of the native state of proteins. The experimental structure was determined by nuclear magnetic resonance (NMR) analysis. Generalized-ensemble method was able to find structures that were close to the experimentally determined structures even for large peptides such as HP-36.

Publication Title

Computer Physics Communications