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

Abstract

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.

Authors:
 [1];  [2]
+ Show Author Affiliations
  1. ORNL
  2. University of Akron
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1185330
Grant/Contract Number:  
DE-AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
European Physical Journal B (EPJ B), The - Condensed Matter
Additional Journal Information:
Journal Name: European Physical Journal B (EPJ B), The - Condensed Matter; Journal Volume: 36; Journal Issue: 14
Country of Publication:
United States
Language:
English

Citation Formats

Ghattyvenkatakrishna, Pavan K, and Carri, Gustavo A. The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures. United States: N. p., 2013. Web. doi:10.1140/epje/i2013-13014-3.
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Ghattyvenkatakrishna, Pavan K, & Carri, Gustavo A. The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures. United States. https://doi.org/10.1140/epje/i2013-13014-3
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Ghattyvenkatakrishna, Pavan K, and Carri, Gustavo A. Tue . "The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures". United States. https://doi.org/10.1140/epje/i2013-13014-3. https://www.osti.gov/servlets/purl/1185330.
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@article{osti_1185330,
title = {The Effect of Complex Solvents on the Structure and Dynamics of Protein Solutions: the case of Lysozyme in Trehalose/Water Mixtures},
author = {Ghattyvenkatakrishna, Pavan K and Carri, Gustavo A.},
abstractNote = {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.},
doi = {10.1140/epje/i2013-13014-3},
journal = {European Physical Journal B (EPJ B), The - Condensed Matter},
number = 14,
volume = 36,
place = {United States},
year = {Tue Jan 01 00:00:00 EST 2013},
month = {Tue Jan 01 00:00:00 EST 2013}
}
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https://doi.org/10.1140/epje/i2013-13014-3
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