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Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein

Number of pages1-28
First online date2023-09-26
Abstract

Liquid–liquid phase separation (LLPS) plays a key role in the compartmentalization of cells via the formation of biomolecular condensates. Here, we combined atomistic molecular dynamics (MD) simulations and terahertz (THz) spectroscopy to determine the solvent entropy contribution to the formation of condensates of the human eye lens protein γD-crystallin. The MD simulations reveal an entropy tug-of-war between water molecules that are released from the protein droplets and the ones that are retained within the condensates, two categories of water molecules that were also assigned spectroscopically. A recently developed THz calorimetry method enables a quantitative comparison of the experimental and computational entropy changes of the released water molecules. The strong correlation mutually validates the two approaches and opens the way to a detailed atomic-level understanding of the different driving forces underlying LLPS.

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Citation (ISO format)
MUKHERJEE, Saumyak et al. Entropic Tug-of-War Determines Solvent Effects in the Liquid–Liquid Phase Separation of a Globular Protein. 2023, p. 1–28. doi: 10.26434/chemrxiv-2023-nm1r1
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Creation12/29/2023 8:40:05 AM
First validation01/08/2024 12:27:56 PM
Update time01/08/2024 12:27:56 PM
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