Vibrational spectroscopy combined with molecular dynamics simulations as a tool for studying behavior of reactive aldehydes inserted in phospholipid bilayers

2019 ◽  
Vol 225 ◽  
pp. 104793
Author(s):  
Danijela Bakarić ◽  
Dejana Carić ◽  
Katarina Vazdar ◽  
Mario Vazdar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Phospholipid Bilayers ◽  
Reactive Aldehydes ◽  
Dynamics Simulations

scholarly journals Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

2017 ◽  
Vol 19 (10) ◽  
pp. 6909-6920 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Johannes Hunger ◽  
Ellen H. G. Backus ◽  
Wataru Mizukami ◽  
Mischa Bonn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Surface Activity ◽  
Vibrational Spectroscopy ◽  
Biological Function ◽  
Molecular Simulations ◽  
Structure Surface ◽  
Dynamics Simulations ◽  
Hydrophilicity And Hydrophobicity

Vibrational spectroscopy and molecular simulations revealed the hydrophilicity and hydrophobicity of TMAO in aqueous solution.

scholarly journals Modelling of interactions between Aβ(25–35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation

RSC Advances ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 3902-3915 ◽  
Author(s):  
Inna Ermilova ◽  
Alexander P. Lyubartsev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phospholipid Bilayers ◽  
Dynamics Simulations ◽  
Polyunsaturated Lipids

Molecular dynamics simulations of Aβ(25–35) peptides in phospholipid bilayers are carried out to investigate the effect of polyunsaturated lipids and cholesterol on aggregation of the peptides.

scholarly journals Interactions of Liquid Crystal-Forming Molecules with Phospholipid Bilayers Studied by Molecular Dynamics Simulations

2005 ◽  
Vol 89 (5) ◽  
pp. 3141-3158 ◽  
Author(s):  
Evelina B. Kim ◽  
Nathan Lockwood ◽  
Manan Chopra ◽  
Orlando Guzmán ◽  
Nicholas L. Abbott ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Phospholipid Bilayers ◽  
Dynamics Simulations

scholarly journals Hydration interactions beyond the first solvation shell in aqueous phenolate solution

2020 ◽  
Vol 22 (35) ◽  
pp. 19940-19947
Author(s):  
Roberto Cota ◽  
Ambuj Tiwari ◽  
Bernd Ensing ◽  
Huib J. Bakker ◽  
Sander Woutersen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Solvation Shell ◽  
Water Molecules ◽  
Functional Theory ◽  
Ultrafast Vibrational Spectroscopy ◽  
Dynamics Simulations

We investigate the orientational dynamics of water molecules solvating phenolate ions using ultrafast vibrational spectroscopy and density functional theory-based molecular dynamics simulations.

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