scholarly journals Coarse-Grained Molecular Simulation of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

2017 ◽  
Vol 121 (7) ◽  
pp. 1684-1706 ◽  
Author(s):  
Rachael A. Mansbach ◽  
Andrew L. Ferguson
Keyword(s):  
Molecular Simulation ◽  
Self Assembly ◽  
Coarse Grained

scholarly journals Self-assembly behaviours of primitive and modern lipid membrane solutions: a coarse-grained molecular simulation study

2016 ◽  
Vol 18 (28) ◽  
pp. 19426-19432 ◽  
Author(s):  
Noriyoshi Arai ◽  
Yuki Yoshimoto ◽  
Kenji Yasuoka ◽  
Toshikazu Ebisuzaki
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Self Assembly ◽  
Lipid Membrane ◽  
Water Systems ◽  
Coarse Grained ◽  
Early Earth

This paper presents a method to systematically model the behaviour of prebiotic lipid–water systems over a range of plausible early Earth conditions.

Self-assembly of polymer-tethered nanoparticles with uniform and Janus surfaces in nanotubes

Soft Matter ◽  
2021 ◽  
Author(s):  
Takumi Sato ◽  
Yusei Kobayashi ◽  
Takenobu Michioka ◽  
Noriyoshi Arai
Keyword(s):  
Phase Diagrams ◽  
Molecular Simulation ◽  
Self Assembly ◽  
Coarse Grained ◽  
Self Assembled

In this study, a coarse-grained molecular simulation was performed to investigate the morphologies and phase diagrams of self-assembled polymer-tethered nanoparticles (NPs) confined in nanotubes (NTs). Unlike ordinary NPs, polymer-tethered NPs...

Coarse-grained molecular simulation of self-assembly nanostructures of CTAB on nanoscale graphene

2015 ◽  
Vol 42 (1) ◽  
pp. 31-38 ◽  
Author(s):  
Shuyan Liu ◽  
Dan Wu ◽  
Xiaoning Yang
Keyword(s):  
Molecular Simulation ◽  
Self Assembly ◽  
Coarse Grained

Simulation studies of the interactions between membrane proteins and detergents

2005 ◽  
Vol 33 (5) ◽  
pp. 910-912 ◽  
Author(s):  
P.J. Bond ◽  
J. Cuthbertson ◽  
M.S.P. Sansom
Keyword(s):  
Membrane Proteins ◽  
Membrane Protein ◽  
Self Assembly ◽  
Kinetic Mechanism ◽  
Coarse Grained ◽  
Simulation Studies ◽  
High Resolution Data ◽  
Biologically Relevant ◽  
Structure And Dynamics ◽  
Detergent Interactions

Interactions between membrane proteins and detergents are important in biophysical and structural studies and are also biologically relevant in the context of folding and transport. Despite a paucity of high-resolution data on protein–detergent interactions, novel methods and increased computational power enable simulations to provide a means of understanding such interactions in detail. Simulations have been used to compare the effect of lipid or detergent on the structure and dynamics of membrane proteins. Moreover, some of the longest and most complex simulations to date have been used to observe the spontaneous formation of membrane protein–detergent micelles. Common mechanistic steps in the micelle self-assembly process were identified for both α-helical and β-barrel membrane proteins, and a simple kinetic mechanism was proposed. Recently, simplified (i.e. coarse-grained) models have been utilized to follow long timescale transitions in membrane protein–detergent assemblies.

Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation

2021 ◽  
Vol 154 (3) ◽  
pp. 034903
Author(s):  
Nicholas C. Craven ◽  
Justin B. Gilmer ◽  
Caroline J. Spindel ◽  
Andrew Z. Summers ◽  
Christopher R. Iacovella ◽  
...  
Keyword(s):  
Silica Nanoparticles ◽  
Molecular Simulation ◽  
Self Assembly ◽  
The Self

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

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