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Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions.
- Source :
-
International journal of molecular sciences [Int J Mol Sci] 2022 Dec 15; Vol. 23 (24). Date of Electronic Publication: 2022 Dec 15. - Publication Year :
- 2022
-
Abstract
- Classical molecular-dynamics simulations have been performed to examine the interplay between ubiquitin and its hydration-water sub-layers, chiefly from a vibrational-mode and IR viewpoint-where we analyse individual sub-layers characteristics. The vibrational Density of States (VDOS) revealed that the first solvation sub-shell indicates a confined character therein. For layers of increasing distance from the surface, the adoption of greater bulk-like spectral behaviour was evident, suggesting that vibrational harmonisation to bulk occurs within 6-7 Å of the surface.
- Subjects :
- Molecular Dynamics Simulation
Water
Ubiquitin
Subjects
Details
- Language :
- English
- ISSN :
- 1422-0067
- Volume :
- 23
- Issue :
- 24
- Database :
- MEDLINE
- Journal :
- International journal of molecular sciences
- Publication Type :
- Academic Journal
- Accession number :
- 36555590
- Full Text :
- https://doi.org/10.3390/ijms232415949