Restructuring of a Model Hydrophobic Surface: Monte Carlo Simulations Using a Simple Coarse-Grained Model

2013 ◽  
Vol 117 (49) ◽  
pp. 15584-15590 ◽  
Author(s):  
Changsun Eun ◽  
Jhuma Das ◽  
Max L. Berkowitz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrophobic Surface ◽  
Coarse Grained ◽  
Coarse Grained Model

The structure of polymer brushes near the transition from dilute to dense systems. A computer simulation study

Soft Matter ◽  
2021 ◽  
Author(s):  
Piotr Polanowski ◽  
Andrzej Sikorski
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Simulation Study ◽  
Polymer Brushes ◽  
Polymer Brush ◽  
Coarse Grained ◽  
Computer Simulation Study ◽  
Coarse Grained Model ◽  
Cooperative Motion

Monodisperse polymer brushes were studied by means of Monte Carlo simulations. A coarse-grained model of a polymer brush was designed in order and the Cooperative Motion Algorithm was employed to...

scholarly journals Conformational changes of globular proteins upon adsorption on a hydrophobic surface

2014 ◽  
Vol 16 (23) ◽  
pp. 11698-11707 ◽  
Author(s):  
Yevgeny Moskovitz ◽  
Simcha Srebnik
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Conformational Changes ◽  
Thermal Denaturation ◽  
Hydrophobic Surface ◽  
Globular Proteins ◽  
Coarse Grained ◽  
Adsorbed Protein

Coarse-grained Monte Carlo simulations are used to study thermal denaturation of small globular proteins adsorbed on a hydrophobic surface. Though helices are more stable than sheets, they are highly deformed in the adsorbed protein.

Coarse-grained Monte Carlo simulations of nanogel–polyelectrolyte complexes: electrostatic effects

Soft Matter ◽  
2020 ◽  
Vol 16 (12) ◽  
pp. 3022-3028 ◽  
Author(s):  
Luis Pérez-Mas ◽  
Alberto Martín-Molina ◽  
Manuel Quesada-Pérez
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polyelectrolyte Complex ◽  
Coarse Grained ◽  
Electrostatic Effects ◽  
Polyelectrolyte Complexes ◽  
Coarse Grained Model

Coarse-grained model of nanogel–polyelectrolyte complex.

Coarse Grained End Bridging Monte Carlo Simulations of Poly(ethylene terephthalate) Melt

2007 ◽  
Vol 40 (3) ◽  
pp. 710-722 ◽  
Author(s):  
Kazunori Kamio ◽  
Krzysztof Moorthi ◽  
Doros N. Theodorou
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ethylene Terephthalate ◽  
Coarse Grained ◽  
Poly Ethylene Terephthalate ◽  
Poly Ethylene

scholarly journals Simulations of the 2D self-assembly of tripod-shaped building blocks

2020 ◽  
Vol 11 ◽  
pp. 884-890
Author(s):  
Łukasz Baran ◽  
Wojciech Rżysko ◽  
Edyta Słyk
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Diffraction Pattern ◽  
Triangular Lattice ◽  
Self Assembly ◽  
Building Blocks ◽  
Coarse Grained ◽  
Coarse Grained Model

We introduce a molecular dynamics (MD) coarse-grained model for the description of tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules. We wanted to further extend its possibilities to trifunctional molecules to prove its versatility. For the chosen systems we have also compared the MD results with Monte Carlo results on a triangular lattice. We have shown that the constraints present in the latter method can enforce the formation of completely different structures, not reproducible with off-lattice simulations. In addition to that, we have characterized the obtained structures regarding various parameters such as theoretical diffraction pattern and average association number.

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