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Molecular Dynamics of Water at the Protein−Solvent Interface
Open accessAbstract
The use of molecular dynamics simulation to investigate the properties of hydration water around proteins is outlined. A variety of structural and dynamical properties of the protein hydration water are reviewed and compared with those of bulk and with the corresponding experimental results. In particular, the accessibility to the protein medium, the hydrogen bond networking capability, the residence times, the diffusive mobility, the relaxation behavior, and the inelastic vibrational features of hydration water are analyzed in framework of the peculiar interactions of water at the protein surface. All these features, which can be traced back to the complexity of the overall protein−solvent energy landscape, are discussed in connection with the role played by hydration water in the biological functionality.
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Metadata
- Authors
- Bizzarri, A. R., & Cannistraro, S.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-06-07
- Volume
- 106
- Issue
- 26
- Pages
- 6617-6633
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2078216776
- Cited by
- 521
- References
- 121
- FWCI
- 8.53
- Type
- journal article
- Language
- en
- Open access
- bronze
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.