The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures

Ghattyvenkatakrishna, Pavan K; Carri, Gustavo A.

doi:10.1140/epje/i2013-13014-3

Title: The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures

Journal Article · Tue Jan 01 00:00:00 EST 2013 · European Physical Journal B (EPJ B), The - Condensed Matter

DOI:https://doi.org/10.1140/epje/i2013-13014-3· OSTI ID:1185330

Ghattyvenkatakrishna, Pavan K ^[1]; Carri, Gustavo A. ^[2]

ORNL
University of Akron

We present a Molecular Dynamics simulation study of the effect of trehalose concentration on the structure and dynamics of individual proteins immersed in trehalose/water mixtures. Hen Egg White Lysozyme is used in this study and trehalose concentrations of 0%, 10%, 20%, 30% and 100% by weight are explored. Surprisingly, we have found that changes in trehalose concentration do not change the global structural characteristics of the protein as measured by standard quantities like the mean square deviation, radius of gyration, solvent accessible surface area, inertia tensor and asphericity. Only in the limit of pure trehalose these metrics change significantly. Specifically, we found that the protein is compressed by 2% when immersed in pure trehalose. At the amino acid level there is noticeable rearrangement of the surface residues due to the change in polarity of the surrounding environment with the addition of trehalose. From a dynamic perspective, our computation of the Incoherent Intermediate Scattering Function shows that the protein slows down with increasing trehalose concentration; however, this slowdown is not monotonic. Finally, we also report in-depth results for the hydration layer around the protein including its structure, hydrogen- bonding characteristics and dynamic behavior at different length scales.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: DE-AC05-00OR22725

OSTI ID:: 1185330

Journal Information:: European Physical Journal B (EPJ B), The - Condensed Matter, Vol. 36, Issue 14

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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