Change in vibrational entropy with change in protein volume estimated with mode Grüneisen parameters

For a small adjustment in average volume, due to change state of protein or other macromolecule at constant temperature, the vibrational entropy is related mode Grüneisen parameters, which relate shifts frequency volume change. We report here values parameters computed for two hydrated proteins, cytochrome c and myoglobin, exhibit trends with resembling those glassy systems. use volumetric thermal expansion previously isothermal compressibility several proteins. also estimate changes resulting from upon ligand bonding myoglobin homodimeric hemoglobin Scapharca inaequivalvis (HbI). compare estimates ligation obtained terms results normal analysis earlier molecular dynamics simulations HbI. The illustrate how can yield that contribute binding allostery.