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  Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations

Pattni, V., Vasilevskaya, T., Thiel, W., & Heyden, M. (2017). Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry B, 121(31), 7431-7442. doi:10.1021/acs.jpcb.7b03966.

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 Creators:
Pattni, Viren1, Author              
Vasilevskaya, Tatiana2, Author              
Thiel, Walter2, Author              
Heyden, Matthias1, Author              
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1Research Group Heyden, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1950292              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: In this molecular dynamics simulation study, we analyze intermolecular vibrations in the hydration shell of a solvated enyzme, the membrane type 1–matrix metalloproteinase, with high spatial resolution. Our approach allows us to characterize vibrational signatures of the local hydrogen bond network, the translational mobility of water molecules, as well as the molecular entropy, in specific local environments. Our study demonstrates the heterogeneity of water properties within the hydration shell of a complex biomolecule. We define a classification scheme based on the vibrational density of states that allows us to distinguish separate classes of hydration water species and facilitates the description of hydration water properties at distinct hydration sites. The results demonstrate that no single characteristic of the protein surface is sufficient to determine the properties of nearby water. The protein surface geometry, quantified here by the number of protein atoms in the vicinity of a hydration water molecule, as well as the chemical nature of a solvated protein functional group, influences dynamic and thermodynamic properties of solvating water molecules.

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Language(s): eng - English
 Dates: 2017-06-132017-04-272017-06-212017-08-10
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcb.7b03966
 Degree: -

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Title: The Journal of Physical Chemistry B
  Other : J. Phys. Chem. B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 121 (31) Sequence Number: - Start / End Page: 7431 - 7442 Identifier: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370_1