ABSTRACT
Molecular dynamics (MD) simulation has recently enjoyed consid-
erable success in modeling proteins since the MD methodology
based on molecular mechanics (MM) enable us to probe the
motions of proteins at the atomistic/molecular level [1-4]. With the
improvement of force fields as well as the increase of computational
power, MD simulations are able to provide accurate description
of protein motions efficiently. Therefore, MD simulation has been
widely accepted as a key complementary tool to experimental
techniques, such as nuclear magnetic resonance (NMR) and X-ray
crystallography, which provide very limited dynamical information
about proteins.
