Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling

2019 ◽  
pp. 187-208 ◽  
Author(s):  
Md Mahbubul Islam ◽  
Mathew Cherukara ◽  
Edwin Antillon ◽  
Alejandro Strachan
Keyword(s):  
Molecular Dynamics ◽  
Coarse Grain

scholarly journals Towards Dynamic Pharmacophore Models by Coarse Grain Molecular Dynamics

2017 ◽  
Vol 112 (3) ◽  
pp. 448a
Author(s):  
Nicholas Michelarakis ◽  
Zara A. Sands ◽  
Mark S.P. Sansom ◽  
Phillip J. Stansfeld
Keyword(s):  
Molecular Dynamics ◽  
Coarse Grain ◽  
Pharmacophore Models

scholarly journals Study of the Lamellar and Micellar Phases of Pluronic F127: A Molecular Dynamics Approach

Processes ◽  
2019 ◽  
Vol 7 (9) ◽  
pp. 606 ◽  
Author(s):  
Juan Albano ◽  
Damian Grillo ◽  
Julio Facelli ◽  
Marta Ferraro ◽  
Mónica Pickholz
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Structure ◽  
Pluronic F127 ◽  
Coarse Grain ◽  
Lamellar Thickness ◽  
Initial Polymer ◽  
Lamellar Phases ◽  
New Information ◽  
Order Of Magnitude ◽  
Dynamics Simulations

In this work, we analyzed the behavior of Pluronic F127 through molecular dynamics simulations at the coarse-grain level, focusing on the micellar and lamellar phases. To this aim, two initial polymer conformations were considered, S-shape and U-shape, for both simulated phases. Through the simulations, we were able to examine the structural and mechanical properties that are difficult to access through experiments. Since no transition between S and U shapes was observed in our simulations, we inferred that all single co-polymers had memory of their initial configuration. Nevertheless, most copolymers had a more complex amorphous structure, where hydrophilic beads were part of the lamellar-like core. Finally, an overall comparison of the micellar a lamellar phases showed that the lamellar thickness was in the same order of magnitude as the micelle diameter (approx. 30 nm). Therefore, high micelle concentration could lead to lamellar formation. With this new information, we could understand lamellae as orderly packed micelles.

scholarly journals Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model

2003 ◽  
Vol 107 (50) ◽  
pp. 13911-13917 ◽  
Author(s):  
Steve O. Nielsen ◽  
Carlos F. Lopez ◽  
Preston B. Moore ◽  
John C. Shelley ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Langmuir Monolayers ◽  
Coarse Grain ◽  
Grain Model

scholarly journals A Molecular Interpretation on the Different Penetration Enhancement Effect of Borneol and Menthol towards 5-FU

2017 ◽  
Author(s):  
Ran Wang ◽  
Zhimin Wu ◽  
Shufang Yang ◽  
Shujuan Guo ◽  
Xingxing Dai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Transdermal Drug Delivery ◽  
Diffusion Rate ◽  
Coarse Grain ◽  
Enhancement Effect ◽  
Penetration Enhancement ◽  
Hydrophilic Drug ◽  
Permeation Studies ◽  
Molecular Interpretation ◽  
Model Drug

Borneol and menthol were two terpenes wildly used as penetrate enhancer in transdermal drug delivery. To explore their penetration enhancement effect towards hydrophilic drug, 5-FU was selected as model drug. A method combined vitro permeation studies and coarse grain molecular dynamics was used to investigate their penetration enhancement effect towards 5-FU. As a result, although both borneol and menthol showed a penetration enhancement effect towards 5-FU, they differed a lot in the penetration enhancement mechanism, which was also thought to account for their different penetration enhancement effect. As for menthol, SC bilayer disrupting effect seemed to be its main mechanism. While for borneol, its mechanism seemed to be more complicated. Except for disrupting the SC bilayer, it could also increase the permeation of 5-FU by enhancing the diffusion rate of 5-FU or inducing the formation of transient pore. All of this   enable us a molecular understanding of borneol and menthol’s penetration enhancement effect towards hydrophilic drug, which might provide some guidance in the latter research and application.

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