Influence of Methylene Fluorination and Chain Length on the Hydration Shell Structure and Thermodynamics of Linear Diols

2021 ◽  
Author(s):  
João R. Robalo ◽  
Denilson Mendes de Oliveira ◽  
Dor Ben-Amotz ◽  
Ana Vila Verde
Keyword(s):  
Chain Length ◽  
Shell Structure ◽  
Hydration Shell

scholarly journals Structure and Interdigitation of Chain-Asymmetric Phosphatidylcholines and Milk Sphingomyelin in the Fluid Phase

Symmetry ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1441
Author(s):  
Moritz P. K. Frewein ◽  
Milka Doktorova ◽  
Frederick A. Heberle ◽  
Haden L. Scott ◽  
Enrico F. Semeraro ◽  
...  
Keyword(s):  
Chain Length ◽  
Hydration Shell ◽  
Fluid Phase ◽  
Hydrocarbon Chain ◽  
Specific Model ◽  
Glycerol Backbone ◽  
Membrane Composition ◽  
Membrane Structures ◽  
Hydrocarbon Chain Length ◽  
Dynamics Simulations

We addressed the frequent occurrence of mixed-chain lipids in biological membranes and their impact on membrane structure by studying several chain-asymmetric phosphatidylcholines and the highly asymmetric milk sphingomyelin. Specifically, we report trans-membrane structures of the corresponding fluid lamellar phases using small-angle X-ray and neutron scattering, which were jointly analyzed in terms of a membrane composition-specific model, including a headgroup hydration shell. Focusing on terminal methyl groups at the bilayer center, we found a linear relation between hydrocarbon chain length mismatch and the methyl-overlap for phosphatidylcholines, and a non-negligible impact of the glycerol backbone-tilting, letting the sn1-chain penetrate deeper into the opposing leaflet by half a CH2 group. That is, penetration-depth differences due to the ester-linked hydrocarbons at the glycerol backbone, previously reported for gel phase structures, also extend to the more relevant physiological fluid phase, but are significantly reduced. Moreover, milk sphingomyelin was found to follow the same linear relationship suggesting a similar tilt of the sphingosine backbone. Complementarily performed molecular dynamics simulations revealed that there is always a part of the lipid tails bending back, even if there is a high interdigitation with the opposing chains. The extent of this back-bending was similar to that in chain symmetric bilayers. For both cases of adaptation to chain length mismatch, chain-asymmetry has a large impact on hydrocarbon chain ordering, inducing disorder in the longer of the two hydrocarbons.

scholarly journals Methane Hydration‐Shell Structure and Fragility

2018 ◽  
Vol 57 (46) ◽  
pp. 15133-15137 ◽  
Author(s):  
Xiangen Wu ◽  
Wanjun Lu ◽  
Louis M. Streacker ◽  
Henry S. Ashbaugh ◽  
Dor Ben‐Amotz
Keyword(s):  
Shell Structure ◽  
Hydration Shell

CO2 Hydration Shell Structure and Transformation

2017 ◽  
Vol 8 (13) ◽  
pp. 2971-2975 ◽  
Author(s):  
Samual R. Zukowski ◽  
Pavlin D. Mitev ◽  
Kersti Hermansson ◽  
Dor Ben-Amotz
Keyword(s):  
Shell Structure ◽  
Hydration Shell

Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

2011 ◽  
Vol 115 (18) ◽  
pp. 4665-4677 ◽  
Author(s):  
Raymond Atta-Fynn ◽  
Eric J. Bylaska ◽  
Gregory K. Schenter ◽  
Wibe A. de Jong
Keyword(s):  
Aqueous Solution ◽  
First Principles ◽  
Shell Structure ◽  
Empirical Studies ◽  
Hydration Shell ◽  
Structure And Dynamics

Correlating hydration shell structure with amino acid hydrophobicity

1993 ◽  
Vol 115 (8) ◽  
pp. 3336-3337 ◽  
Author(s):  
David Hecht ◽  
Lema Tadesse ◽  
Lee Walters
Keyword(s):  
Amino Acid ◽  
Shell Structure ◽  
Hydration Shell

The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics

1998 ◽  
Vol 286 (1-2) ◽  
pp. 56-64 ◽  
Author(s):  
Anan Tongraar ◽  
Klaus R Liedl ◽  
Bernd M Rode
Keyword(s):  
Ab Initio ◽  
Shell Structure ◽  
Hydration Shell

Distribution of internal parameters of the hydration shell structure of proteins

BIOPHYSICS ◽  
2014 ◽  
Vol 59 (6) ◽  
pp. 869-875 ◽  
Author(s):  
E. V. Rubtcova ◽  
A. B. Solovey ◽  
V. I. Lobyshev
Keyword(s):  
Shell Structure ◽  
Hydration Shell ◽  
Internal Parameters ◽  
Structure Of Proteins
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