Temperature-induced unfolding of epidermal growth factor (EGF): insight from molecular dynamics simulation.

ABSTRACT: Thermal disruption of protein structure and function is a potentially powerful therapeutic vehicle. With the emerging nanoparticle-targeting and femtosecond laser technology, it is possible to deliver heating locally to specific molecules. It is therefore important to understand how fast a protein can unfold or lose its function at high temperatures, such as near the water boiling point. In this study, the thermal damage of EGF was investigated by combining the replica exchange (136 replicas) and conventional molecular dynamics simulations. The REMD simulation was employed to rigorously explore the free-energy landscape of EGF unfolding. Interestingly, besides the native and unfolded states, we also observed a distinct molten globule (MG) state that retained substantial amount of native co

SUBMITTER: Yan C 

PROVIDER: S-EPMC2923262 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature