Ontology highlight
ABSTRACT:
SUBMITTER: Mu Y
PROVIDER: S-EPMC1459504 | biostudies-literature | 2006 Jun
REPOSITORIES: biostudies-literature
Mu Yuguang Y Nordenskiöld Lars L Tam James P JP
Biophysical journal 20060313 11
We study the folding mechanism of a triple beta-strand WW domain from the Formin binding protein 28 (FBP28) at atomic resolution with explicit water model using replica exchange molecular dynamics computer simulations. Extended sampling over a wide range of temperatures to obtain the free energy, enthalpy, and entropy surfaces as a function of structural coordinates has been performed. Simulations were started from different configurations covering the folded and unfolded states. In the free ene ...[more]