Citation: LIU Fu-Feng, JI Luo, DONG Xiao-Yan. Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2813-2820. doi: 10.3866/PKU.WHXB20101011 shu

Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2

1.
Department of Biochemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China; Key Laboratory of Systems Bioengineering, Ministry of Education, Tianjin University, Tianjin 300072, P. R. China

Received Date: 28 June 2010
Available Online: 27 September 2010
Fund Project: 国家自然科学基金(20636040, 20876111, 20906068) (20636040, 20876111, 20906068) 国家重点基础研究发展规划项目(973) (2009CB724705) (973) (2009CB724705) 天津市科委自然科学重点基金(08JCZDJC17100) 和天津大学自主创新基金资助 (08JCZDJC17100)

We correlated the protective ability of osmolytes on proteins with their fractional polar surface area (f_pSA) and molecular volume (V). Thus, both parameters need to be considered when the protective ability of osmolytes is analyzed. We carried out molecular dynamics simulations of the chymotrypsin inhibitor 2 (CI2) in different osmolytes to probe the molecular basis of the stabilizing effect. Based on the simulation data, a one-dimensional structure parameter was first calculated. We then used a statistical bivariate fit model to obtain a theoretical model, which represents the stability capacity of the osmolytes. Finally, the model was used to analyze the correlation between the two parameters (f_pSA and V) and the protective ability of the osmolytes. We found that the one-dimensional structure parameter characterized the protective ability of the osmolytes well. Using this model, the protective stability of the osmolytes can be analyzed accurately. The inclusion of V and the two-order term of f_pSA greatly increases the accuracy of the model. The protective capacity of the osmolytes increases with V. In addition, we introduced the two-order term of f_pSA into the fit formula. We found that the f_pSA of the osmolytes is negatively correlated with its protective ability when it is less than 0.7. However, when the f_pSA of the osmolytes is larger than 0.7, it is positively correlated with its protective ability.
- Molecular dynamics simulation,
- Protein stability,
- Osmolyte,
- Fractional polar surface area,
- Molecular volume
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