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Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions.

Authors :
Martinez-Gonzalez JA
Nandi PK
English NJ
Gowen A
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.

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