Coarse-grained A-graft-B model of poly(lactic acid) for molecular dynamics simulations

2017 ◽  
Vol 56 (7) ◽  
pp. 604-612 ◽  
Author(s):  
Mikhail Glagolev ◽  
Artyom Glova ◽  
Daria Mezhenskaia ◽  
Stanislav Falkovich ◽  
Sergey Larin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Lactic Acid ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Poly Lactic Acid ◽  
Dynamics Simulations

Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

Polymer ◽  
2008 ◽  
Vol 49 (9) ◽  
pp. 2381-2386 ◽  
Author(s):  
Jian Zhang ◽  
Jianzhong Lou ◽  
Shamsuddin Ilias ◽  
Parakalan Krishnamachari ◽  
Jizhong Yan
Keyword(s):  
Molecular Dynamics ◽  
Lactic Acid ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Fumed Silica ◽  
Poly Lactic Acid ◽  
Silica Nanocomposites ◽  
Dynamics Simulations

scholarly journals Nanoparticle Shape Influence over Poly(lactic acid) Barrier Properties by Molecular Dynamics Simulations

ACS Omega ◽  
2022 ◽  
Author(s):  
Alejandro Prada ◽  
Rafael I. González ◽  
María B. Camarada ◽  
Sebastián Allende ◽  
Alejandra Torres ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Lactic Acid ◽  
Molecular Dynamics Simulations ◽  
Barrier Properties ◽  
Poly Lactic Acid ◽  
Nanoparticle Shape ◽  
Shape Influence ◽  
Dynamics Simulations

Poly(lactic acid)-based nanocomposites filled with cellulose nanocrystals with modified surface: all-atom molecular dynamics simulations

2016 ◽  
Vol 65 (8) ◽  
pp. 892-898 ◽  
Author(s):  
Artem D Glova ◽  
Stanislav G Falkovich ◽  
Sergey V Larin ◽  
Daria A Mezhenskaia ◽  
Natalia V Lukasheva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Lactic Acid ◽  
Molecular Dynamics Simulations ◽  
Cellulose Nanocrystals ◽  
Poly Lactic Acid ◽  
Modified Surface ◽  
Dynamics Simulations

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

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...

Sign in / Sign up

Export Citation Format

Share Document