Molecular dynamics simulation of the diffusion behavior of water in poly(vinylidene fluoride)/silica hybrid membranes

RSC Advances ◽  
2015 ◽  
Vol 5 (70) ◽  
pp. 57147-57154 ◽  
Author(s):  
Ruibing Bai ◽  
Huixia Wang ◽  
Pan Zhang ◽  
Bo Xiao ◽  
Bo Jiang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Vinylidene Fluoride ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Hybrid Membranes ◽  
Diffusion Behavior ◽  
Poly Vinylidene Fluoride ◽  
Silica Hybrid ◽  
Diffusion Properties

The effects of inorganic SiO2 particles on the diffusion properties of small penetrant molecules in PVDF/SiO2 hybrid membranes are investigated using MD simulations.

Molecular investigation of oil–water separation using PVDF polymer by molecular dynamic simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (78) ◽  
pp. 74124-74134 ◽  
Author(s):  
Mehdi Darvishi ◽  
Masumeh Foroutan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Vinylidene Fluoride ◽  
Dynamics Simulation ◽  
Water Separation ◽  
Molecular Investigation ◽  
Poly Vinylidene Fluoride ◽  
Adsorption Of Water ◽  
Oil Water Separation ◽  
Oil Water

In this study, adsorption of water nanodroplets, oil nanodroplets and oil–water mixtures on a poly vinylidene fluoride (PVDF) surface is investigated using molecular dynamics simulation and a mechanism for adsorption of the droplets is proposed.

Adsorption of Bovine Serum Albumin on Poly(vinylidene fluoride) Surfaces in the Presence of Ions: A Molecular Dynamics Simulation

2018 ◽  
Vol 122 (6) ◽  
pp. 1919-1928 ◽  
Author(s):  
Abdul Rajjak Shaikh ◽  
Hamed Karkhanechi ◽  
Tomohisa Yoshioka ◽  
Hideto Matsuyama ◽  
Hiromitsu Takaba ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Vinylidene Fluoride ◽  
Dynamics Simulation ◽  
Poly Vinylidene Fluoride

scholarly journals An Analysis Based on Molecular Docking and Molecular Dynamics Simulation Study of Bromelain as Anti-SARS-CoV-2 Variants

2021 ◽  
Vol 12 ◽  
Author(s):  
Trina Ekawati Tallei ◽  
Fatimawali ◽  
Afriza Yelnetty ◽  
Rinaldi Idroes ◽  
Diah Kusumawaty ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Three Dimensional ◽  
Md Simulations ◽  
Inhibitory Effect ◽  
Dynamics Simulation ◽  
Novel Coronavirus

The rapid spread of a novel coronavirus known as SARS-CoV-2 has compelled the entire world to seek ways to weaken this virus, prevent its spread and also eliminate it. However, no drug has been approved to treat COVID-19. Furthermore, the receptor-binding domain (RBD) on this viral spike protein, as well as several other important parts of this virus, have recently undergone mutations, resulting in new virus variants. While no treatment is currently available, a naturally derived molecule with known antiviral properties could be used as a potential treatment. Bromelain is an enzyme found in the fruit and stem of pineapples. This substance has been shown to have a broad antiviral activity. In this article, we analyse the ability of bromelain to counteract various variants of the SARS-CoV-2 by targeting bromelain binding on the side of this viral interaction with human angiotensin-converting enzyme 2 (hACE2) using molecular docking and molecular dynamics simulation approaches. We have succeeded in making three-dimensional configurations of various RBD variants using protein modelling. Bromelain exhibited good binding affinity toward various variants of RBDs and binds right at the binding site between RBDs and hACE2. This result is also presented in the modelling between Bromelain, RBD, and hACE2. The molecular dynamics (MD) simulations study revealed significant stability of the bromelain and RBD proteins separately up to 100 ns with an RMSD value of 2 Å. Furthermore, despite increases in RMSD and changes in Rog values of complexes, which are likely due to some destabilized interactions between bromelain and RBD proteins, two proteins in each complex remained bonded, and the site where the two proteins bind remained unchanged. This finding indicated that bromelain could have an inhibitory effect on different SARS-CoV-2 variants, paving the way for a new SARS-CoV-2 inhibitor drug. However, more in vitro and in vivo research on this potential mechanism of action is required.

Sign in / Sign up

Export Citation Format

Share Document