scholarly journals DNA brick self-assembly with an off-lattice potential

Soft Matter ◽  
2016 ◽  
Vol 12 (29) ◽  
pp. 6253-6260 ◽  
Author(s):  
Aleks Reinhardt ◽  
Daan Frenkel
Keyword(s):  
Lattice Model ◽  
Self Assembly ◽  
Coarse Grained ◽  
Lattice Potential

We show that many-component addressable self-assembly of DNA bricks is possible to achieve with a coarse-grained but realistic off-lattice model.

scholarly journals Duplication accelerates the evolution of structural complexity in protein quaternary structure

2020 ◽  
Author(s):  
Alexander S. Leonard ◽  
Sebastian E. Ahnert
Keyword(s):  
Gene Duplication ◽  
Lattice Model ◽  
Self Assembly ◽  
Large Scale ◽  
Quaternary Structure ◽  
Protein Complexes ◽  
Structural Complexity ◽  
Data Bank ◽  
Coarse Grained ◽  
Duplication Events

AbstractGene duplication, from single genes to whole genomes, has been observed in organisms across all taxa. Despite its prevalence, the evolutionary benefits of this mechanism are the subject of ongoing debate. Gene duplication can significantly alter the self-assembly of protein quaternary structures, impacting the dosage or interaction proclivity. Here we use a lattice model of self-assembly as a coarse-grained representation of protein complex assembly, and show that it can be used to examine potential evolutionary advantages of duplication. Duplication provides a unique mechanism for increasing the evolvability of protein complexes by enabling the transformation of symmetric homomeric interactions into heteromeric ones. This transformation is extensively observed in in silico evolutionary simulations of the lattice model, with duplication events significantly accelerating the rate at which structural complexity increases. These coarse-grained simulation results are corroborated with a large-scale analysis of complexes from the Protein Data Bank.

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.

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...

Drying-Mediated Hierarchical Self-Assembly of Nanoparticles:  A Dynamical Coarse-Grained Approach

2008 ◽  
Vol 112 (12) ◽  
pp. 4498-4506 ◽  
Author(s):  
Orly Kletenik-Edelman ◽  
Elina Ploshnik ◽  
Asaf Salant ◽  
Roy Shenhar ◽  
Uri Banin ◽  
...  
Keyword(s):  
Self Assembly ◽  
Coarse Grained

scholarly journals Controlling the length of porphyrin supramolecular polymers via coupled equilibria and dilution-induced supramolecular polymerization

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Elisabeth Weyandt ◽  
Luigi Leanza ◽  
Riccardo Capelli ◽  
Giovanni M. Pavan ◽  
Ghislaine Vantomme ◽  
...  
Keyword(s):  
Complex Systems ◽  
Self Assembly ◽  
Chiral Discrimination ◽  
Coarse Grained ◽  
Supramolecular Polymers ◽  
Supramolecular System ◽  
Precise Control ◽  
Aggregate Morphology ◽  
The Individual ◽  
Supramolecular Polymerization

AbstractMulti-component systems often display convoluted behavior, pathway complexity and coupled equilibria. In recent years, several ways to control complex systems by manipulating the subtle balances of interaction energies between the individual components have been explored and thereby shifting the equilibrium between different aggregate states. Here we show the enantioselective chain-capping and dilution-induced supramolecular polymerization with a Zn2+-porphyrin-based supramolecular system when going from long, highly cooperative supramolecular polymers to short, disordered aggregates by adding a monotopic Mn3+-porphyrin monomer. When mixing the zinc and manganese centered monomers, the Mn3+-porphyrins act as chain-cappers for Zn2+-porphyrin supramolecular polymers, effectively hindering growth of the copolymer and reducing the length. Upon dilution, the interaction between chain-capper and monomers weakens as the equilibria shift and long supramolecular polymers form again. This dynamic modulation of aggregate morphology and length is achieved through enantioselectivity in the aggregation pathways and concentration-sensitive equilibria. All-atom and coarse-grained molecular simulations provide further insights into the mixing of the species and their exchange dynamics. Our combined experimental and theoretical approach allows for precise control of molecular self-assembly and chiral discrimination in complex systems.

scholarly journals Self Assembly of Model Polymers into Biological Random Networks

2020 ◽  
Author(s):  
Matthew Bailey ◽  
Mark Wilson
Keyword(s):  
Network Structure ◽  
Biological Networks ◽  
Self Assembly ◽  
Short Range ◽  
External Pressure ◽  
Coarse Grained ◽  
Random Networks ◽  
Network Structures ◽  
Polymer Model ◽  
Microscope Images

<div>The properties of biological networks, such as those found in the ocular lens capsule, are difficult to study without simplified models.</div><div>Model polymers are developed, inspired by "worm-like'' curve models, that are shown to spontaneously self assemble</div><div>to form networks similar to those observed experimentally in biological systems.</div><div>These highly simplified coarse-grained models allow the self assembly process to be studied on near-realistic time-scales.</div><div>Metrics are developed (using a polygon-based framework)</div><div>which are useful for describing simulated networks and can also be applied to images of real networks.</div><div>These metrics are used to show the range of control that the computational polymer model has over the networks, including the polygon structure and short range order.</div><div>The structure of the simulated networks are compared to previous simulation work and microscope images of real networks. </div><div>The network structure is shown to be a function of the interaction strengths, cooling rates and external pressure. </div><div>In addition, "pre-tangled'' network structures are introduced and shown to significantly influence the subsequent network structure.</div><div>The network structures obtained fit into a region of the network landscape effectively inaccessible to random</div><div>(entropically-driven) networks but which are occupied by experimentally-derived configurations.</div>

Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units

Soft Matter ◽  
2012 ◽  
Vol 8 (8) ◽  
pp. 2385-2397 ◽  
Author(s):  
David N. LeBard ◽  
Benjamin G. Levine ◽  
Philipp Mertmann ◽  
Stephen A. Barr ◽  
Arben Jusufi ◽  
...  
Keyword(s):  
Self Assembly ◽  
Graphics Processing Units ◽  
Coarse Grained ◽  
Ionic Surfactants ◽  
Graphics Processing
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