scholarly journals Molecular Dynamics Simulation of the Interaction of Two Linear Battacin Analogs with Model Gram-Positive and Gram-Negative Bacterial Cell Membranes

ACS Omega ◽  
2020 ◽  
Author(s):  
Aparajita Chakraborty ◽  
Elisey Kobzev ◽  
Jonathan Chan ◽  
Gayan Heruka de Zoysa ◽  
Vijayalekshmi Sarojini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Bacterial Cell ◽  
Cell Membranes ◽  
Dynamics Simulation ◽  
Gram Positive ◽  
Gram Negative

Plasma-Induced Destruction of Bacterial Cell Wall Components: A Reactive Molecular Dynamics Simulation

2013 ◽  
Vol 117 (11) ◽  
pp. 5993-5998 ◽  
Author(s):  
Maksudbek Yusupov ◽  
Annemie Bogaerts ◽  
Stijn Huygh ◽  
Ramses Snoeckx ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cell Wall ◽  
Molecular Dynamics Simulation ◽  
Bacterial Cell ◽  
Bacterial Cell Wall ◽  
Dynamics Simulation ◽  
Cell Wall Components ◽  
Reactive Molecular Dynamics ◽  
Wall Components

Interaction of lignin dimers with model cell membranes: A quartz crystal microbalance and molecular dynamics simulation study

2021 ◽  
Vol 16 (4) ◽  
pp. 041003
Author(s):  
Mahsa Moradipour ◽  
Xinjie Tong ◽  
Brian Novak ◽  
Poorya Kamali ◽  
Shardrack O. Asare ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quartz Crystal Microbalance ◽  
Simulation Study ◽  
Cell Membranes ◽  
Quartz Crystal ◽  
Dynamics Simulation ◽  
Model Cell

scholarly journals Effect of Lauric Acid on the Stability of Aβ42-Oligomers

2020 ◽  
Author(s):  
Prabir Khatua ◽  
Asis Jana ◽  
Ulrich H. E. Hansmann
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Dynamics ◽  
Fatty Acids ◽  
Fatty Acid ◽  
Molecular Dynamics Simulation ◽  
Lauric Acid ◽  
Cell Membranes ◽  
Dynamics Simulation ◽  
The Stability

AbstractWhile Alzheimer’s disease is correlated with the presence of Aβ fibrils in patient brains, the more likely agents are their precursors, soluble oligomers that may form pores or otherwise distort cell membranes. Using all-atom molecular dynamics simulation we study how presence of fatty acids such as lauric acid changes the stability of pore-forming oligomers built from three-stranded Aβ42 chains. Such a change would alter the distribution of amyloids in the fatty-acid rich brain environment, and therefore could explain the lower polymorphism observed in Aβ-fibrils derived from brains of patients with Alzheimer’s disease. We find that lauric acid stabilizes both ring-like and barrel-shaped models, with the effect being stronger for barrel-like models than for ring-like oligomers.

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