Strong frequency dependence of dynamical coupling between protein and water

We use molecular dynamics simulations to study thermal energy flow between a green fluorescent protein and surrounding water to unravel the nature of dynamical coupling between biomolecules and their aqueous environment. We find that low-frequency vibrations in protein, which are thought to be critical for the protein function, are strongly coupled with water, whereas intermediate- and high-frequency vibrations are essentially decoupled with water except for those present at the surface of the protein. Our studies shed a new light on the physical mechanism underlying the dynamical slaving of proteins to water.

@article{shenogina2008strong,
  title   = {Strong frequency dependence of dynamical coupling between protein and water},
  author  = {Shenogina, Natalia and Keblinski, Pawel and Garde, Shekhar},
  journal = {The Journal of chemical physics},
  volume  = {129},
  pages   = {155105},
  year    = {2008},
  doi     = {10.1063/1.2991183}
}