Molecular dynamics simulations on the blends of poly(vinyl pyrrolidone) and poly(bisphenol-A-ether sulfone)

2008 ◽  
Vol 108 (6) ◽  
pp. 3572-3576 ◽  
Author(s):  
S. S. Jawalkar ◽  
S. K. Nataraj ◽  
A. V. Raghu ◽  
T. M. Aminabhavi
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Vinyl Pyrrolidone ◽  
Poly Vinyl Pyrrolidone ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of the Permeation of Bisphenol A and Pore Formation in a Lipid Membrane

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Liang Chen ◽  
Junlang Chen ◽  
Guoquan Zhou ◽  
Yu Wang ◽  
Can Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Pore Formation ◽  
Lipid Membrane ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations of the adsorption of bisphenol A on graphene oxide

2016 ◽  
Vol 65 (13) ◽  
pp. 133102
Author(s):  
Lin Wen-Qiang ◽  
Xu Bin ◽  
Chen Liang ◽  
Zhou Feng ◽  
Chen Jun-Lang
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Dipropargyl ether bisphenol A based boron-containing polymer: synthesis, characterization and molecular dynamics simulations of the resulting pyrolysis and carbonization

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3390-3398 ◽  
Author(s):  
N. Gao ◽  
X. Jiang ◽  
Y. H. Liu
Keyword(s):  
Molecular Dynamics ◽  
Bisphenol A ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Small Molecule ◽  
Md Simulation ◽  
Polymer Synthesis ◽  
Color Code ◽  
Pyrolysis Products ◽  
Dynamics Simulations

The time evolution of major pyrolysis products including small-molecule species of a dipropargyl ether bisphenol A based novel boron-containing polymer was examined via ReaxFF-MD simulation (Color code: C, grey; O, red; H, white; B, yellow).

scholarly journals Preserving the Integrity of Liposomes Prepared by Ethanol Injection upon Freeze-Drying: Insights from Combined Molecular Dynamics Simulations and Experimental Data

Pharmaceutics ◽  
2020 ◽  
Vol 12 (6) ◽  
pp. 530 ◽  
Author(s):  
Silvia Franzè ◽  
Francesca Selmin ◽  
Paolo Rocco ◽  
Giuseppe Colombo ◽  
Antonella Casiraghi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Freeze Drying ◽  
Md Simulations ◽  
Vinyl Pyrrolidone ◽  
Ethanol Injection ◽  
Dppc Bilayer ◽  
Liposome Size ◽  
Poly Vinyl Pyrrolidone ◽  
Dynamics Simulations ◽  
Residual Organic Solvents

The freeze-drying of complex formulations, such as liposomes, is challenging, particularly if dispersions contain residual organic solvents. This work aimed to investigate the effects of possible protectants, namely sucrose, trehalose and/or poly(vinyl pyrrolidone) (PVP), on the main features of the dried product using a 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC)-based liposomal dispersion prepared by ethanol injection and containing ethanol up to 6%, as a model. The interactions among vesicles and protectants were preliminary screened by Molecular Dynamics (MD) simulations, which have been proved useful in rationalizing the selection of protectant(s). The freeze-drying protocol was based on calorimetric results. Overall data suggested a stronger cryo-protectant effect of trehalose, compared with sucrose, due to stronger interactions with the DPPC bilayer and the formation of highly ordered clusters around the lipids. The effect further improved in the presence of PVP. Differently from the other tested protectants, the selected trehalose/PVP combination allows to preserve liposome size, even in the presence of 6% ethanol, as demonstrated by Nanoparticle Tracking Analysis (NTA). Nevertheless, it should be also underlined that cakes blew out at an ethanol concentration higher than 1% v/v, probably due to the poor cohesion within the cake and solvent vapour pressure upon sublimation.

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