Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume: Time-Resolved Surficial Kirkwood-Buff Approach
| Autor: | Isseki Yu, Tomohiro Tasaki, Masataka Nagaoka, Kyoko Nakada |
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| Rok vydání: | 2010 |
| Předmět: |
Time Factors
Myoglobin Chemistry Hydrostatic pressure Dynamics (mechanics) Water Thermodynamics Partial molar property Molecular Dynamics Simulation Spatial distribution Surfaces Coatings and Films Molecular dynamics High pressure Hydrostatic Pressure Materials Chemistry Physical and Theoretical Chemistry Apoproteins Surface protein Bar (unit) |
| Zdroj: | The Journal of Physical Chemistry B. 114:12392-12397 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/jp1043267 |
| Popis: | The influence of hydrostatic pressure on the partial molar volume (PMV) of the protein apomyoglobin (AMb) was investigated by all-atom molecular dynamics (MD) simulations. Using the time-resolved Kirkwood-Buff (KB) approach, the dynamic behavior of the PMV was identified. The simulated time average value of the PMV and its reduction by 3000 bar pressurization correlated with experimental data. In addition, with the aid of the surficial KB integral method, we obtained the spatial distributions of the components of PMV to elucidate the detailed mechanism of the PMV reduction. New R-dependent PMV profiles identified the regions that increase or decrease the PMV under the high pressure condition. The results indicate that besides the hydration in the vicinity of the protein surface, the outer space of the first hydration layer also significantly influences the total PMV change. These results provide a direct and detailed picture of pressure induced PMV reduction. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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