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Molecular basis for polyol-induced protein stability revealed by molecular dynamics simulations
Fu-Feng Liu1, Luo Ji, Lin Zhang
1Department of Biochemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.
The Journal of Chemical Physics
|June 17, 2010
Summary
Polyols protect proteins from heat by excluding themselves from the protein surface, a mechanism that strengthens with larger polyol size. This preferential exclusion drives indirect interactions, enhancing protein stability.
Area of Science:
- Biophysics
- Protein Stability
- Molecular Dynamics
Background:
- Polyols are known to stabilize proteins against thermal denaturation.
- The precise molecular mechanisms underlying polyol-mediated protein stabilization remain incompletely understood.
Purpose of the Study:
- To investigate the molecular basis of the stabilizing effect of various polyols on chymotrypsin inhibitor 2.
- To elucidate the role of direct and indirect interactions in polyol-induced protein stabilization.
Main Methods:
- Molecular dynamics simulations of chymotrypsin inhibitor 2 in glycerol, xylitol, sorbitol, trehalose, and sucrose at 363 K.
- Comparison of simulation data with results in water, ethanol, and glycol.
Main Results:
- Protein protection by polyols correlates positively with molecular volume and fractional polar surface area, with volume being more significant.
- Direct interactions (hydrogen bonds) between polyols and the protein are minimal and do not significantly contribute to stabilization.
- Preferential exclusion of polyols from the protein surface increases with polyol size, leading to indirect stabilizing interactions.
- Increased polyol size leads to more ordered water structure and reduced entropy in the hydration shell, increasing transfer free energy.
Conclusions:
- Preferential exclusion, not direct interactions, is the primary mechanism for polyol-mediated protein stabilization.
- Indirect interactions arising from preferential exclusion prevent thermal unfolding.
- The findings elucidate the molecular mechanism of protein structural stability in polyol solutions.
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