TY - JOUR

T1 - Effects of mannose, fructose, and fucose on the structure, stability, and hydration of lysozyme in aqueous solution

A1 - Rahim,Abdoul

A1 - Peters,Günther H.J.

A1 - Jalkanen,Karl J.

A1 - Westh,P

AU - Rahim,Abdoul

AU - Peters,Günther H.J.

AU - Jalkanen,Karl J.

AU - Westh,P

PB - Bentham Science Publishers Ltd.

PY - 2013

Y1 - 2013

N2 - The bio-protective properties of monosaccharaides, namely mannose, fructose and fucose, on the stability and dynamical properties of the NMR determined hen egg-white lysozyme structure have been investigated by means of molecular dynamics simulations at room temperature in aqueous solution and in 7 and 13 wt % concentrations of the three sugars. Results are discussed in the framework of the bio-protective phenomena. The three sugars show similar bio-protective behaviours at room temperature (300 K) in the concentration range studied as shown by the small RMSDs of the resulting MD structures from that of starting NMR structure. The effects of sugars on protein conformation are found to be relatively strong in that the conformation of lysozyme is stable after an initial 9 ns equilibration for fucose and mannose and 12 ns equilibration for fructose, respectively, at high concentrations. For mannose the final RMSD is significantly smaller than that of fucose and fructose at the higher concentration, while at the lower concentration the RMSD are essentially the same. The radial distribution function of the water and sugars around lysozyme was used to monitor the preferential hydration. Analysis of the solvent and sugar distributions around lysozyme was used to investigate the interfacial solvent and sugar structure near the protein surface.

AB - The bio-protective properties of monosaccharaides, namely mannose, fructose and fucose, on the stability and dynamical properties of the NMR determined hen egg-white lysozyme structure have been investigated by means of molecular dynamics simulations at room temperature in aqueous solution and in 7 and 13 wt % concentrations of the three sugars. Results are discussed in the framework of the bio-protective phenomena. The three sugars show similar bio-protective behaviours at room temperature (300 K) in the concentration range studied as shown by the small RMSDs of the resulting MD structures from that of starting NMR structure. The effects of sugars on protein conformation are found to be relatively strong in that the conformation of lysozyme is stable after an initial 9 ns equilibration for fucose and mannose and 12 ns equilibration for fructose, respectively, at high concentrations. For mannose the final RMSD is significantly smaller than that of fucose and fructose at the higher concentration, while at the lower concentration the RMSD are essentially the same. The radial distribution function of the water and sugars around lysozyme was used to monitor the preferential hydration. Analysis of the solvent and sugar distributions around lysozyme was used to investigate the interfacial solvent and sugar structure near the protein surface.

KW - Osmolytes

KW - Molecular dynamics

KW - Lysozyme

KW - Prefential hydration

JO - Current Physical Chemistry

JF - Current Physical Chemistry

SN - 1877-9468

IS - 1

VL - 3

SP - 113

EP - 125

ER -