scholarly journals Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage model

2017 ◽  
Vol 19 (44) ◽  
pp. 29780-29794 ◽  
Author(s):  
Antonio Pizzirusso ◽  
Antonio De Nicola ◽  
G. J. Agur Sevink ◽  
Andrea Correa ◽  
Michele Cascella ◽  
...  
Keyword(s):  
Lipid Membranes ◽  
Computational Study ◽  
Stage Model ◽  
Particle Field ◽  
Hybrid Particle ◽  
Triton X ◽  
Solubilization Mechanism

The solubilization mechanism of lipid membranes in the presence of Triton X-100 (TX-100) is investigated at molecular resolution using hybrid particle field–self consistence field simulations.

Self-assembly of carbon nanotubes in polymer melts: simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics

Nanoscale ◽  
2016 ◽  
Vol 8 (34) ◽  
pp. 15538-15552 ◽  
Author(s):  
Ying Zhao ◽  
Maksym Byshkin ◽  
Yue Cong ◽  
Toshihiro Kawakatsu ◽  
Liberata Guadagno ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Self Assembly ◽  
Polymer Melts ◽  
Electrical Behaviour ◽  
Particle Field ◽  
Hybrid Particle

Effect of soya phosphatidylcholine and possible underlying mechanism on ischemia/reperfusion injury in isolated perfused rat heart: an experimental and computational study

2022 ◽  
pp. 1-7
Author(s):  
Anita A. Mehta ◽  
Purav Patel ◽  
Vandana R. Thakur ◽  
Jayesh V. Beladiya
Keyword(s):  
Ischemia Reperfusion Injury ◽  
Computational Study ◽  
Ischemia Reperfusion ◽  
Underlying Mechanism ◽  
Left Ventricular ◽  
Global Ischemia ◽  
Mechanistic Study ◽  
Cardiac Damage ◽  
Nitric Oxide Synthase Inhibitor ◽  
Triton X

This study was designed to assess the effect of soya phosphatidylcholine (SPC) against ischemia/reperfusion (I/R) injury and the possible underlying mechanism using experimental and computational studies. I/R injury was induced by global ischemia for 30 min followed by reperfusion for 120 min. The perfusion of the SPC was performed for 10 min before inducing global ischemia. In the mechanistic study, the involvement of specific cellular pathways was identified using various inhibitors such as ATP-dependent potassium channel (KATP) inhibitor (glibenclamide), protein kinase C (PKC) inhibitor (chelerythrine), non-selective nitric oxide synthase inhibitor (L-NAME), and endothelium remover (Triton X-100). The computational study of various ligands was performed on toll-like receptor 4 (TLR4) protein using AutoDock version 4.0. SPC (100 μM) significantly decreased the levels of cardiac damage markers and %infarction compared with the vehicle control (VC). Furthermore, cardiodynamics (indices of left ventricular contraction (dp/dtmax), indices of left ventricular relaxation (dp/dtmin), coronary flow, and antioxidant enzyme levels were significantly improved as compared with VC. This protective effect was attenuated by glibenclamide, chelerythrine, and Triton X-100, but it was not attenuated by L-NAME. The computational study showed a significant bonding affinity of SPC to the TLR4-MD2 complex. Thus, SPC reduced myocardial I/R injury in isolated perfused rat hearts, which might be governed by the KATP channel, PKC, endothelium response, and TLR4-MyD88 signaling pathway.

The Influence of Shroud and Cavity Geometry on Turbine Performance — An Experimental and Computational Study: Part II — Exit Cavity Geometry

2007 ◽  
Author(s):  
Budimir Rosic ◽  
John D. Denton ◽  
Eric M. Curtis ◽  
Ashley T. Peterson
Keyword(s):  
Computational Study ◽  
Experimental Program ◽  
Leakage Flow ◽  
Cfd Analysis ◽  
Stage Model ◽  
Low Aspect Ratio ◽  
Turbine Performance ◽  
Air Turbine ◽  
End Wall ◽  
Dominant Influence

The geometry of the exit shroud cavity where the rotor shroud leakage flow re-enters the main passage flow is very important due to the dominant influence of the leakage flow on the aerodynamics of low aspect ratio turbines. The work presented in this paper investigates, both experimentally and numerically, possibilities for the control of shroud leakage flow by modifications to the exit shroud cavity. The processes through which the leakage flow affects the mainstream aerodynamics identified in the first part of this study were used to develop promising strategies for reducing the influence of shroud leakage flow. The experimental program of this study was conducted on a three-stage model air turbine, which was extensively supported by CFD analysis. Three different concepts for shroud leakage flow control in the exit cavity were analysed and tested: a) profiled exit cavity downstream end-wall, b) axial deflector, and c) radial deflector concept. Reductions in aerodynamic losses associated with shroud leakage were achieved by controlling the position and direction at which the leakage jet re-enters the mainstream when it leaves the exit shroud cavity. Suggestions are made for an optimum shroud and cavity geometry.

scholarly journals Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

2018 ◽  
Vol 14 (9) ◽  
pp. 4928-4937 ◽  
Author(s):  
Hima Bindu Kolli ◽  
Antonio de Nicola ◽  
Sigbjørn Løland Bore ◽  
Ken Schäfer ◽  
Gregor Diezemann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aqueous Environment ◽  
Particle Field ◽  
Hybrid Particle ◽  
Dynamics Simulations

scholarly journals Generation of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities

2020 ◽  
Vol 18 (2-3) ◽  
pp. 228-241
Author(s):  
Antonio De Nicola ◽  
Gianmarco Munaò ◽  
Nino Grizzuti ◽  
Finizia Auriemma ◽  
Claudio De Rosa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Particle Field ◽  
Hybrid Particle ◽  
Stereoregular Polymers

scholarly journals Automated determination of hybrid particle-field parameters by machine learning

2020 ◽  
Vol 118 (19-20) ◽  
pp. e1785571 ◽  
Author(s):  
Morten Ledum ◽  
Sigbjørn Løland Bore ◽  
Michele Cascella
Keyword(s):  
Machine Learning ◽  
Particle Field ◽  
Hybrid Particle ◽  
Automated Determination

Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids

2011 ◽  
Vol 7 (9) ◽  
pp. 2947-2962 ◽  
Author(s):  
Antonio De Nicola ◽  
Ying Zhao ◽  
Toshihiro Kawakatsu ◽  
Danilo Roccatano ◽  
Giuseppe Milano
Keyword(s):  
Coarse Grained ◽  
Particle Field ◽  
Hybrid Particle
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