Electroporation mechanism: Review of molecular models based on computer simulation

2012 ◽  
Author(s):  
F. Apollonio ◽  
M. Liberti ◽  
P. Marracino ◽  
Lluis Mir
Keyword(s):  
Computer Simulation ◽  
Molecular Models

Formation of Polyelectrolyte Brushes on Plate

2013 ◽  
Vol 749 ◽  
pp. 588-590
Author(s):  
Yang Yang ◽  
Chun Cheng Zuo ◽  
Yu Xin Zuo ◽  
Ying Yu
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Positive Charge ◽  
Coarse Grained ◽  
Lennard Jones Potential ◽  
Molecular Models ◽  
Jones Potential ◽  
Polyelectrolyte Brushes ◽  
Lennard Jones ◽  
Adsorption Density

The adsorption of polyelectrolyte chains on plate are studied using coarse-grained, bead-spring molecular models and Molecular dynamics computer simulation. It has been applied for studying the formation of polyelectrolyte brushes confined in the plates via the Lennard-Jones potential. The simulation result shows that the polyelectrolyte chains adsorption density is strongly affected by the length of the block carries the positive charge. Correspondingly, the counterions are added to the system. Upon changing the polyelectrolyte chain length N from 8 to 48, the profile of adsorption density decline between N=8 to N=18, and then rise. It has a minimum at N=18.These initial findings can be used as a guide for the preparation of actual polyelectrolyte brushes on plate by the adsorption approach.

Biomolecular simulation: historical picture and future perspectives

2008 ◽  
Vol 36 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Wilfred F. van Gunsteren ◽  
Jožica Dolenc
Keyword(s):  
Experimental Data ◽  
Time Series ◽  
Computer Simulation ◽  
Intellectual Property ◽  
Molecular Models ◽  
Biological Chemistry ◽  
Future Perspectives ◽  
Biomolecular Systems ◽  
Observable Quantity ◽  
Biomolecular Simulation

Over the last 30 years, computation based on molecular models is playing an increasingly important role in biology, biological chemistry and biophysics. Since only a very limited number of properties of biomolecular systems are actually accessible to measurement by experimental means, computer simulation complements experiments by providing not only averages, but also distributions and time series of any definable, observable or non-observable, quantity. Biomolecular simulation may be used (i) to interpret experimental data, (ii) to provoke new experiments, (iii) to replace experiments and (iv) to protect intellectual property. Progress over the last 30 years is sketched and perspectives are outlined for the future.

Characterization of Modulated Structure Through Structure Images and their Computer Simulation

1990 ◽  
Vol 48 (1) ◽  
pp. 70-71
Author(s):  
Kiyomichi Nakai ◽  
Yusuke Isobe ◽  
Chiken Kinoshita ◽  
Kazutoshi Shinohara
Keyword(s):  
Computer Simulation ◽  
High Resolution ◽  
Spherical Aberration ◽  
High Resolution Electron Microscopy ◽  
Basic Mechanism ◽  
Objective Lens ◽  
Specimen Thickness ◽  
Transmitted Beam ◽  
Modulated Structure ◽  
Resolution Electron

Induced spinodal decomposition under electron irradiation in a Ni-Au alloy has been investigated with respect to its basic mechanism and confirmed to be caused by the relaxation of coherent strain associated with modulated structure. Modulation of white-dots on structure images of modulated structure due to high-resolution electron microscopy is reduced with irradiation. In this paper the atom arrangement of the modulated structure is confirmed with computer simulation on the structure images, and the relaxation of the coherent strain is concluded to be due to the reduction of phase-modulation.Structure images of three-dimensional modulated structure along <100> were taken with the JEM-4000EX high-resolution electron microscope at the HVEM Laboratory, Kyushu University. The transmitted beam and four 200 reflections with their satellites from the modulated structure in an fee Ni-30.0at%Au alloy under illumination of 400keV electrons were used for the structure images under a condition of the spherical aberration constant of the objective lens, Cs = 1mm, the divergence of the beam, α = 3 × 10-4 rad, underfocus, Δf ≃ -50nm and specimen thickness, t ≃ 15nm. The CIHRTEM code was used for the simulation of the structure image.

Averting robo-bees: why free-flying robotic bees are a bad idea

2019 ◽  
Vol 3 (6) ◽  
pp. 723-729
Author(s):  
Roslyn Gleadow ◽  
Jim Hanan ◽  
Alan Dorin
Keyword(s):  
Climate Change ◽  
Computer Simulation ◽  
Food Security ◽  
European Countries ◽  
Plant Interactions ◽  
Plant Insect Interactions ◽  
Native Habitat ◽  
Insect Pollinators ◽  
Insect Interactions

Food security and the sustainability of native ecosystems depends on plant-insect interactions in countless ways. Recently reported rapid and immense declines in insect numbers due to climate change, the use of pesticides and herbicides, the introduction of agricultural monocultures, and the destruction of insect native habitat, are all potential contributors to this grave situation. Some researchers are working towards a future where natural insect pollinators might be replaced with free-flying robotic bees, an ecologically problematic proposal. We argue instead that creating environments that are friendly to bees and exploring the use of other species for pollination and bio-control, particularly in non-European countries, are more ecologically sound approaches. The computer simulation of insect-plant interactions is a far more measured application of technology that may assist in managing, or averting, ‘Insect Armageddon' from both practical and ethical viewpoints.

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