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- W2022084625 abstract "There are many forces that contribute to the stability of a protein; among these are dispersion interactions, hydrogen bonding, and solvation effects. In a recent work, Vondrásek et al. estimated the in vacuo stabilization energy of the hydrophobic core of the protein rubredoxin using high level ab initio methods (Vondrásek, J.; et al. J. Am. Chem. Soc. 2005, 127, 2615). In this work, we evaluate the effects of solvation on the stability of the hydrophobic core of this protein. Solvation calculations are made using the polarizable continuum method at the MP2/aug-cc-pVDZ level of theory. It is found that, in a protein-like environment (mimicked by a continuum solvent with a dielectric constant of ∼4), the stability of rubredoxin's hydrophobic core is decreased by 40−50%. We also observed that the stabilization energy of the hydrophobic core is only slightly lower in a protein-like medium than in an aqueous one (ΔGether − ΔGwater ≈ 1.0−3.5 kcal/mol)." @default.
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- W2022084625 date "2006-07-25" @default.
- W2022084625 modified "2023-09-27" @default.
- W2022084625 title "Role of Solvation in the Energy Stabilization Inside the Hydrophobic Core of the Protein Rubredoxin" @default.
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- W2022084625 doi "https://doi.org/10.1021/jp062594j" @default.
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