The coupling between protein dynamics and hydration-water dynamics is of fundamental importance for understanding protein function in a cellular context. A close correlation between solvent and protein dynamics has been proposed based on experimental and simulation evidence.1-12 In this context, a functionally relevant protein dynamical transition, evidenced as a change in slope of atomic mean square displacements as a function of temperature at around 220 K,13-15 has served as a paradigm to monitor the correlation of protein and solvent motions. The transition is absent in dehydrated proteins, and the transition temperature and amplitudes of protein motions above the transition temperature depend sensitively on solvent viscosity.5,8,16-19 Here we show directly by incoherent neutron scattering experiments, which separately probed protein and solvent dynamics, that the dynamical transitions of a soluble protein (maltose binding protein, MBP) and its hydration water occur at the same temperature.

Coincidence of dynamical transitions in a soluble protein and its hydration water: Direct measurements by neutron scattering and MD simulations

PACIARONI, ALESSANDRO;
2008

Abstract

The coupling between protein dynamics and hydration-water dynamics is of fundamental importance for understanding protein function in a cellular context. A close correlation between solvent and protein dynamics has been proposed based on experimental and simulation evidence.1-12 In this context, a functionally relevant protein dynamical transition, evidenced as a change in slope of atomic mean square displacements as a function of temperature at around 220 K,13-15 has served as a paradigm to monitor the correlation of protein and solvent motions. The transition is absent in dehydrated proteins, and the transition temperature and amplitudes of protein motions above the transition temperature depend sensitively on solvent viscosity.5,8,16-19 Here we show directly by incoherent neutron scattering experiments, which separately probed protein and solvent dynamics, that the dynamical transitions of a soluble protein (maltose binding protein, MBP) and its hydration water occur at the same temperature.
2008
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/121985
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