Solvent mobility and the protein 'glass' transition.

摘要: Proteins and other biomolecules undergo a dynamic transition near 200 K to glass-like solid state with small atomic fluctuations. This can inhibit biological function. To provide deeper understanding of the relative importance solvent mobility intrinsic protein energy surface in transition, novel molecular dynamics simulation procedure at different temperatures has been used. Solvent is shown be dominant factor determining fluctuations above 180 K, although effects become important lower temperatures. The simulations thus complement experimental studies by demonstrating essential role controlling functionally