Heterogeneity of water structure and dynamics at the protein-water interface

2019 ◽  
Vol 150 (9) ◽  
pp. 094701 ◽  
Author(s):  
Matthias Heyden
Keyword(s):  
Water Structure ◽  
Water Interface ◽  
Structure And Dynamics

scholarly journals Spectroscopic BIL-SFG Invariance Hides the Chaotropic Effect of Protons at the Air-Water Interface

Atmosphere ◽  
2018 ◽  
Vol 9 (10) ◽  
pp. 396 ◽  
Author(s):  
Simone Pezzotti ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Water Structure ◽  
Md Simulations ◽  
Interfacial Structure ◽  
Water Interface ◽  
Sum Frequency ◽  
Hydronium Ion ◽  
Sum Frequency Generation Spectroscopy ◽  
Air Water Interface ◽  
Ph Conditions ◽  
Shed Light

The knowledge of the water structure at the interface with the air in acidic pH conditions is of utmost importance for chemistry in the atmosphere. We shed light on the acidic air-water (AW) interfacial structure by DFT-MD simulations of the interface containing one hydronium ion coupled with theoretical SFG (Sum Frequency Generation) spectroscopy. The interpretation of SFG spectra at charged interfaces requires a deconvolution of the signal into BIL (Binding Interfacial Layer) and DL (Diffuse Layer) SFG contributions, which is achieved here, and hence reveals that even though H 3 O + has a chaotropic effect on the BIL water structure (by weakening the 2D-HBond-Network observed at the neat air-water interface) it has no direct probing in SFG spectroscopy. The changes observed experimentally in the SFG of the acidic AW interface from the SFG at the neat AW are shown here to be solely due to the DL-SFG contribution to the spectroscopy. Such BIL-SFG and DL-SFG deconvolution rationalizes the experimental SFG data in the literature, while the hydronium chaotropic effect on the water 2D-HBond-Network in the BIL can be put in perspective of the decrease in surface tension at acidic AW interfaces.

Modulation of Membrane Fluidity to Control Interfacial Water Structure and Dynamics in Saturated and Unsaturated Phospholipid Vesicles

Langmuir ◽  
2020 ◽  
Vol 36 (41) ◽  
pp. 12423-12434
Author(s):  
Dipankar Mondal ◽  
Sheeba Malik ◽  
Pavel Banerjee ◽  
Niloy Kundu ◽  
Ananya Debnath ◽  
...  
Keyword(s):  
Membrane Fluidity ◽  
Water Structure ◽  
Phospholipid Vesicles ◽  
Interfacial Water ◽  
Structure And Dynamics ◽  
Interfacial Water Structure

scholarly journals Solute Specific Perturbations to Water Structure and Dynamics in Tertiary Aqueous Solution

2020 ◽  
Vol 124 (48) ◽  
pp. 10983-10993
Author(s):  
Harrison Laurent ◽  
Daniel L. Baker ◽  
Alan K. Soper ◽  
Michael E. Ries ◽  
Lorna Dougan
Keyword(s):  
Aqueous Solution ◽  
Water Structure ◽  
Structure And Dynamics

scholarly journals What Vibrational Spectroscopy Tells about Water Structure at the Electrified Palladium–Water Interface

2020 ◽  
Vol 124 (24) ◽  
pp. 13240-13248 ◽  
Author(s):  
Yue-Jiao Zhang ◽  
Zhang-Fei Su ◽  
Jian-Feng Li ◽  
Jacek Lipkowski
Keyword(s):  
Vibrational Spectroscopy ◽  
Water Structure ◽  
Water Interface

Water Structure and Dynamics in Homochiral [Zn(l-L)(X)] Metal–Organic Frameworks

2015 ◽  
Vol 119 (32) ◽  
pp. 18239-18247 ◽  
Author(s):  
Zachary L. Terranova ◽  
Matthew M. Agee ◽  
Francesco Paesani
Keyword(s):  
Metal Organic Frameworks ◽  
Water Structure ◽  
Structure And Dynamics ◽  
Metal Organic

Water Structure and Dynamics in Smectites: X-ray Diffraction and 2H NMR Spectroscopy of Mg–, Ca–, Sr–, Na–, Cs–, and Pb–Hectorite

2016 ◽  
Vol 120 (16) ◽  
pp. 8863-8876 ◽  
Author(s):  
U. Venkateswara Reddy ◽  
Geoffrey M. Bowers ◽  
Narasimhan Loganathan ◽  
Mark Bowden ◽  
A. Ozgur Yazaydin ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Water Structure ◽  
2H Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
2H Nmr Spectroscopy ◽  
Structure And Dynamics
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