Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions.

Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Research Abstract Details 

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Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Abstract Text:

Voichita M Dadarlat,Carol Beth Post,

The experimental determination of protein compressibility reflects both the protein intrinsic compressibility and the difference between the compressibility of water in the protein hydration shell and bulk water. We use molecular dynamics simulations to explore the dependence of the isothermal compressibility of the hydration shell surrounding globular proteins on differential contributions from charged, polar, and apolar protein-water interfaces. The compressibility of water in the protein hydration shell is accounted for by a linear combination of contributions from charged, polar, and apolar solvent-accessible surfaces. The results provide a formula for the deconvolution of experimental data into intrinsic and hydration contributions when a protein of known structure is investigated. The physical basis for the model is the variation in water density shown by the surface-specific radial distribution functions of water molecules around globular proteins. The compressibility of water hydrating charged atoms is lower than bulk water compressibility, the compressibility of water hydrating apolar atoms is somewhat larger than bulk water compressibility, and the compressibility of water around polar atoms is about the same as the compressibility of bulk water. We also assess whether hydration water compressibility determined from small compound data can be used to estimate the compressibility of hydration water surrounding proteins. The results, based on an analysis from four dipeptide solutions, indicate that small compound data cannot be used directly to estimate the compressibility of hydration water surrounding proteins.

Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Publishing Authors By Initials

VM Dadarlat,CB Post,

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Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Biophysical journal

VOLUME: 91

Page Numbers: 4544-54

Journal Abbreviation: Biophys. J.

ISSN: 0006-3495

DAY: 22

MONTH: 09

YEAR: 2006

Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 370626

Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Keywords Mesh Terms:

KEYWORDS: Water

MESH TERMS: chemistry

Chemical & Substance for Abstract: Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions. Information

Substance Name: Water

Registry Number: 7732-18-5

Grant and Affiliation Information for Decomposition of protein experimental compressibility into intrinsic and hydration shell contributions.

AFFILIATION: Department of Medicinal Chemistry and Molecular Pharmacology, Markey Center for Structural Biology, Purdue Cancer Center, Purdue University, West Lafayette, IN, USA.

Country: United States

AGENCY: United States NIAID

GRANT: AI39639

ACRONYM: AI

MEDLINETA: Biophys J

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