scholarly journals Coarse-grained model for phospholipid/cholesterol bilayer employing inverse Monte Carlo with thermodynamic constraints

2007 ◽  
Vol 126 (7) ◽  
pp. 075101 ◽  
Author(s):  
Teemu Murtola ◽  
Emma Falck ◽  
Mikko Karttunen ◽  
Ilpo Vattulainen
Keyword(s):  
Monte Carlo ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Inverse Monte Carlo

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 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.

scholarly journals A Coarse-Grained DNA Model Parameterized from Atomistic Simulations by Inverse Monte Carlo

Polymers ◽  
2014 ◽  
Vol 6 (6) ◽  
pp. 1655-1675 ◽  
Author(s):  
Nikolay Korolev ◽  
Di Luo ◽  
Alexander Lyubartsev ◽  
Lars Nordenskiöld
Keyword(s):  
Monte Carlo ◽  
Coarse Grained ◽  
Atomistic Simulations ◽  
Inverse Monte Carlo
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