scholarly journals 2-Methyl-2,4-pentanediol (MPD) boosts as detergent-substitute the performance of ß-barrel hybrid catalyst for phenylacetylene polymerization

2017 ◽  
Vol 13 ◽  
pp. 1498-1506 ◽  
Author(s):  
Julia Kinzel ◽  
Daniel F Sauer ◽  
Marco Bocola ◽  
Marcus Arlt ◽  
Tayebeh Mirzaei Garakani ◽  
...  

Covering hydrophobic regions with stabilization agents to solubilize purified transmembrane proteins is crucial for their application in aqueous media. The small molecule 2-methyl-2,4-pentanediol (MPD) was used to stabilize the transmembrane proteinFerric hydroxamate uptake protein component A(FhuA) utilized as host for the construction of a rhodium-based biohybrid catalyst. Unlike commonly used detergents such as sodium dodecyl sulfate or polyethylene polyethyleneglycol, MPD does not form micelles in solution. Molecular dynamics simulations revealed the effect and position of stabilizing MPD molecules. The advantage of the amphiphilic MPD over micelle-forming detergents is demonstrated in the polymerization of phenylacetylene, showing a ten-fold increase in yield and increased molecular weights.

2018 ◽  
Vol 65 (1) ◽  
pp. 20
Author(s):  
Héctor Domínguez Castro ◽  
Hugo Espinosa-Jiménez

Molecular dynamics simulations were carried out to study adsorption of CO2 on agraphite surface at different gas concentrations. It was observed a decrement in the adsorption on the graphite surface as the CO2 concentration increased. When the graphite surface was modified by the presence of surfactant molecules, sodium dodecyl sulfate (SDS), the results indicated that gas adsorption increased with respect to the system without SDS. Analysis of density profiles were used to characterise adsorption and langmuir isotherms constructed for the systems with and without SDS-modified surfaces. Interactions between the graphite plate and CO2 were investigated in terms of pair distribution functions.


Soft Matter ◽  
2019 ◽  
Vol 15 (7) ◽  
pp. 1551-1561 ◽  
Author(s):  
Meng Zhou ◽  
Yuanyuan Xia ◽  
Feng Cao ◽  
Na Li ◽  
Yacine Hemar ◽  
...  

The mechanism of SDS-induced structural change of β-casein has been revealed by molecular dynamics simulations and small angle X-ray scattering.


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