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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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Hydrogen‐Bond Free Energy of Local Biological Water

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Title
Hydrogen‐Bond Free Energy of Local Biological Water
Author
Park, Won-WooLee, Kyung MinLee, Byeong SungKim, Young JaeJoo, Se HunKwak, Sang KyuYoo, Tae HyeonKwon, Oh-Hoon
Issue Date
2020-02
Publisher
WILEY-V C H VERLAG GMBH
Citation
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Abstract
Here, we propose an experimental methodology based on femtosecond‐resolved fluorescence spectroscopy to measure the hydrogen (H)‐bond free energy of water at protein surfaces under isothermal conditions. A demonstration was conducted by installing a non‐canonical isostere of tryptophan (7‐azatryptophan) at the surface of a coiled‐coil protein to exploit the photoinduced proton transfer of its chromophoric moiety, 7‐azaindole. The H‐bond free energy of such biological water was evaluated by comparing the rates of the proton transfer, sensitive to the hydration environment, at the protein surface and in bulk water, and it was found to be higher than that of bulk water by 0.4 kcal/mol. The free‐energy difference is dominated by the entropic cost in the H‐bond network among water molecules at the hydrophilic and charged protein surface. Our study opens a door to accessing the energetics and dynamics of local biological water to give insight its roles in protein structure and function.
URI
https://scholarworks.unist.ac.kr/handle/201301/31316
URL
https://onlinelibrary.wiley.com/doi/10.1002/ange.202002025
DOI
10.1002/ange.202002025
ISSN
1433-7851
Appears in Collections:
PHY_Journal Papers
ECHE_Journal Papers
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