Contribution of Water to Pressure and Cold Denaturation of Proteins

被引:50
作者
Bianco, Valentino [1 ]
Franzese, Giancarlo [1 ]
机构
[1] Univ Barcelona, Dept Fis Fonamental, Barcelona 08028, Spain
关键词
HYDROPHOBIC INTERACTIONS; LOW-TEMPERATURE; HIGH-DENSITY; HYDRATION; MODEL; SIMULATIONS; STABILITY; SURFACES; COLLAPSE; CAVITIES;
D O I
10.1103/PhysRevLett.115.108101
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The mechanisms of cold and pressure denaturation of proteins are matter of debate and are commonly understood as due to water-mediated interactions. Here, we study several cases of proteins, with or without a unique native state, with or without hydrophilic residues, by means of a coarse-grain protein model in explicit solvent. We show, using Monte Carlo simulations, that taking into account how water at the protein interface changes its hydrogen bond properties and its density fluctuations is enough to predict protein stability regions with elliptic shapes in the temperature-pressure plane, consistent with previous theories. Our results clearly identify the different mechanisms with which water participates to denaturation and open the perspective to develop advanced computational design tools for protein engineering.
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页数:5
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