scholarly journals From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulations

2016 ◽  
Vol 18 (26) ◽  
pp. 17731-17739 ◽  
Author(s):  
Mosé Casalegno ◽  
Guido Raos ◽  
Guido Sello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Membranes ◽  
Cell Membranes ◽  
Atomistic Simulations ◽  
Dynamics Simulations ◽  
Hydrophobic Aggregation

Molecular dynamics simulations indicate that dioxin likely accumulates in cell membranes more than its congeners (anthracene, tetrahydrodioxin, 3,3′,5,5′-tetrachlorobiphenyl, and 1,2-dihydroxytetrahydrodibenzo-p-dioxin).

scholarly journals Variable tilt on lipid membranes

2014 ◽  
Vol 470 (2172) ◽  
pp. 20140463 ◽  
Author(s):  
P. Rangamani ◽  
D. J. Steigmann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Membranes ◽  
Continuum Theory ◽  
Linear Version ◽  
Dynamics Simulations ◽  
Membrane Shape ◽  
Planar Membranes

A continuum theory for lipid membranes is developed that accounts for mechanical interactions between lipid tilt and membrane shape. For planar membranes, a linear version of the theory is used to predict tilt variations similar to those observed in experiments and molecular dynamics simulations.

Transport of nanoparticles across pulmonary surfactant monolayer: a molecular dynamics study

2017 ◽  
Vol 19 (27) ◽  
pp. 17568-17576 ◽  
Author(s):  
Yan Xu ◽  
Li Deng ◽  
Hao Ren ◽  
Xianren Zhang ◽  
Fang Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Target Cell ◽  
Pulmonary Surfactant ◽  
Cell Membranes ◽  
Dynamics Simulations

Three types of nanoparticles, including hydrophobic nanoparticles, hydrophilic nanoparticles, and hydrophilic nanoparticles coated with lipids, were found by our molecular dynamics simulations to be transported across the pulmonary surfactant monolayer, but via different pathways, which affect their subsequent interactions with target cell membranes.

scholarly journals Molecular dynamics simulations of carbon nanotube porins in lipid bilayers

2018 ◽  
Vol 209 ◽  
pp. 341-358 ◽  
Author(s):  
Martin Vögele ◽  
Jürgen Köfinger ◽  
Gerhard Hummer
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Lipid Membranes ◽  
Dynamics Simulations

Carbon nanotube porins embedded in lipid membranes are studied by molecular dynamics simulations.

scholarly journals Anomalous dynamics of water at the octopeptide lanreotide surface

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33903-33910
Author(s):  
Florian Pinzan ◽  
Franck Artzner ◽  
Aziz Ghoufi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Dynamics ◽  
Atomistic Simulations ◽  
Hydration State ◽  
Dynamics Simulations ◽  
Anomalous Dynamics ◽  
Cyclic Octapeptide

Molecular dynamics simulations of a hydrated mutated lanreotide, a cyclic octapeptide, were carried out to characterize its hydration state. We studied the water dynamics close to the peptide using atomistic simulations.

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