An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation.

An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Research Abstract Details 

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An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Abstract Text:

Yaroslav E Ryabov,Charles Geraghty,Amitabh Varshney,David Fushman,

We propose a new computational method for predicting rotational diffusion properties of proteins in solution. The method is based on the idea of representing protein surface as an ellipsoid shell. In contrast to other existing approaches this method uses principal component analysis of protein surface coordinates, which results in a substantial increase in the computational efficiency of the method. Direct comparison with the experimental data as well as with the recent computational approach (Garcia de la Torre; et al. J. Magn. Reson. 2000, B147, 138-146), based on representation of protein surface as a set of small spherical friction elements, shows that the method proposed here reproduces experimental data with at least the same level of accuracy and precision as the other approach, while being approximately 500 times faster. Using the new method we investigated the effect of hydration layer and protein surface topography on the rotational diffusion properties of a protein. We found that a hydration layer constructed of approximately one monolayer of water molecules smoothens the protein surface and effectively doubles the overall tumbling time. We also calculated the rotational diffusion tensors for a set of 841 protein structures representing the known protein folds. Our analysis suggests that an anisotropic rotational diffusion model is generally required for NMR relaxation data analysis in single-domain proteins, and that the axially symmetric model could be sufficient for these purposes in approximately half of the proteins.

An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Publishing Authors By Initials

YE Ryabov,C Geraghty,A Varshney,D Fushman,

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An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Journal Published:

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

Journal: Journal of the American Chemical Society

VOLUME: 128

Page Numbers: 15432-44

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 6

MONTH: Dec

YEAR: 2006

An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Information

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LANGUAGE: eng

NlmUniqueID: 7503056

An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Keywords Mesh Terms:

KEYWORDS: Proteins

MESH TERMS: chemistry

Chemical & Substance for Abstract: An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation. Information

Substance Name: Proteins

Registry Number: 0

Grant and Affiliation Information for An efficient computational method for predicting rotational diffusion tensors of globular proteins using an ellipsoid representation.

AFFILIATION: Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization, University of Maryland, 1115 Biomolecular Sciences Building, College Park, Maryland 20742, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: GM065334

ACRONYM: GM

MEDLINETA: J Am Chem Soc

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