Experimental, computational and chemometrics studies of BSA-vitamin B6 interaction by UV–Vis, FT-IR, fluorescence spectroscopy, molecular dynamics simulation and hard-soft modeling methods

2016 ◽  
Vol 68 ◽  
pp. 124-136 ◽  
Author(s):  
Firouzeh Manouchehri ◽  
Yahya Izadmanesh ◽  
Elham Aghaee ◽  
Jahan B. Ghasemi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Fluorescence Spectroscopy ◽  
Vitamin B6 ◽  
Dynamics Simulation ◽  
Modeling Methods ◽  
Ft Ir ◽  
Soft Modeling

scholarly journals Nanoindentation of Graphene/Phospholipid Nanocomposite: A Molecular Dynamics Study

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 346
Author(s):  
Vladislav V. Shunaev ◽  
Olga E. Glukhova
Keyword(s):  
Mathematical Modeling ◽  
Drug Delivery ◽  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Graphene Sheets ◽  
Modeling Methods ◽  
Maximum Value ◽  
Graphene Flakes

Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies the mechanical and electronic properties of a composite based on two graphene flakes and dipalmitoylphosphatidylcholine (DPPC) phospholipid molecules located between them via combination of various mathematical modeling methods. Molecular dynamics simulation showed that an adhesion between bilayer graphene and DPCC increases during nanoindentation of the composite by a carbon nanotube (CNT). Herewith, the DPPC molecule located under a nanotip takes the form of graphene and is not destroyed. By the Mulliken procedure, it was shown that the phospholipid molecules act as a “buffer” of charge between two graphene sheets and CNT. The highest values of electron transfer in the graphene/DPPC system were observed at the lower indentation point, when the deflection reached its maximum value.

Interaction of NBD-labelled fatty amines with liquid-ordered membranes: a combined molecular dynamics simulation and fluorescence spectroscopy study

2015 ◽  
Vol 17 (41) ◽  
pp. 27534-27547 ◽  
Author(s):  
Hugo A. L. Filipe ◽  
David Bowman ◽  
Tiago Palmeira ◽  
Renato M. S. Cardoso ◽  
Luís M. S. Loura ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Fluorescence Spectroscopy ◽  
Dynamics Simulation ◽  
Spectroscopy Study ◽  
Fatty Amines ◽  
Liquid Ordered ◽  
Hydrophobic Matching

The NBD fluorophore of NBD-Cnis located more externally in liquid-ordered membranes. Perfect hydrophobic matching is met for myristic and palmitic chains.

scholarly journals Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

2014 ◽  
Vol 54 (4) ◽  
pp. 734-742 ◽  
Author(s):  
Shengfu Zhang ◽  
Xi Zhang ◽  
Haijun Peng ◽  
Liangying Wen ◽  
Guibao Qiu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ir Spectroscopy ◽  
Structure Analysis ◽  
Dynamics Simulation ◽  
Ft Ir ◽  
Ft Ir Spectroscopy
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