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  4. Molecular Effects of Concentrated Solutes on Protein Hydration, Dynamics, and Electrostatics
 
research article

Molecular Effects of Concentrated Solutes on Protein Hydration, Dynamics, and Electrostatics

Abriata, Luciano A.
•
Spiga, Enrico  
•
Dal Peraro, Matteo  
2016
Biophysical Journal

Most studies of protein structure and function are performed in dilute conditions, but proteins typically experience high solute concentrations in their physiological scenarios and biotechnological applications. High solute concentrations have well-known effects on coarse protein traits like stability, diffusion, and shape, but likely also perturb other traits through finer effects pertinent at the residue and atomic levels. Here, NMR and molecular dynamics investigations on ubiquitin disclose variable interactions with concentrated solutes that lead to localized perturbations of the protein's surface, hydration, electrostatics, and dynamics, all dependent on solute size and chemical properties. Most strikingly, small polar uncharged molecules are sticky on the protein surface, whereas charged small molecules are not, but the latter still perturb the internal protein electrostatics as they diffuse nearby. Meanwhile, interactions with macromolecular crowders are favored mainly through hydrophobic, but not through polar, surface patches. All the tested small solutes strongly slow down water exchange at the protein surface, whereas macro molecular crowders do not exert such strong perturbation. Finally, molecular dynamics simulations predict that unspecific interactions slow down microsecond- to millisecond-timescale protein dynamics despite having only mild effects on pico- to nanosecond fluctuations as corroborated by NMR. We discuss our results in the light of recent advances in understanding proteins inside living cells, focusing on the physical chemistry of quinary structure and cellular organization, and we reinforce the idea that proteins should be studied in native-like media to achieve a faithful description of their function.

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Type
research article
DOI
10.1016/j.bpj.2016.07.011
Web of Science ID

WOS:000382099300008

Author(s)
Abriata, Luciano A.
Spiga, Enrico  
Dal Peraro, Matteo  
Date Issued

2016

Publisher

Cell Press

Published in
Biophysical Journal
Volume

111

Issue

4

Start page

743

End page

755

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
UPDALPE  
Available on Infoscience
October 18, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/130312
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