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


Hydrogen‐Bond Free Energy of Local Biological Water

DC Field Value Language Park, Won-Woo ko Lee, Kyung Min ko Lee, Byeong Sung ko Kim, Young Jae ko Joo, Se Hun ko Kwak, Sang Kyu ko Yoo, Tae Hyeon ko Kwon, Oh-Hoon ko 2020-03-04T07:09:12Z - 2020-03-01 ko 2020-02 ko
dc.identifier.issn 1433-7851 ko
dc.identifier.uri -
dc.description.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. ko
dc.language 영어 ko
dc.publisher WILEY-V C H VERLAG GMBH ko
dc.title Hydrogen‐Bond Free Energy of Local Biological Water ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-85082601847 ko
dc.identifier.wosid 000522540300001 ko
dc.type.rims ART ko
dc.identifier.doi 10.1002/ange.202002025 ko
dc.identifier.url ko
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