Molecular modeling of membrane responses to the adsorption of rotating nanoparticles: promoted cell uptake and mechanical membrane rupture

Soft Matter ◽  
2015 ◽  
Vol 11 (3) ◽  
pp. 456-465 ◽  
Author(s):  
Tongtao Yue ◽  
Xianren Zhang ◽  
Fang Huang
Keyword(s):  
Molecular Modeling ◽  
Lipid Membranes ◽  
Dissipative Particle Dynamics ◽  
Interaction Mechanism ◽  
Particle Dynamics ◽  
Cell Uptake ◽  
Membrane Rupture ◽  
Dynamics Simulations

We performed Dissipative Particle Dynamics simulations to systematically investigate the interaction mechanism between lipid membranes and rotating NPs.

A molecular modeling study for miscibility of polyimide/polythene mixing systems with/without compatibilizer

2018 ◽  
Vol 38 (9) ◽  
pp. 891-898 ◽  
Author(s):  
Song Chen ◽  
Jian Li ◽  
Lei Wei ◽  
Yongliang Jin ◽  
Tushar Khosla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Molecular Modeling ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Molecular Models ◽  
Promising Technique ◽  
Dynamics Simulations

AbstractMolecular models were established to predict the miscibility of polyimide/polythene mixing systems and the enhancing effects of compatibilizer addition of maleic anhydride grafted polythene (MAH-g-PE). Molecular dynamics simulations were applied to investigate radial distribution functions and Flory-Huggins parameters of the mixing systems. Results show that polyimide/polythene is miscible to a certain degree, and the miscibility gets better after adding MAH-g-PE. Dissipative particle dynamics (DPD) simulations display that micro-phase separation occurs in the polyimide/polythene mixing systems, however, effective interfaces appear between polyimide and polythene phases after adding MAH-g-PE. The results of molecular mechanics simulations indicate that the ability of mixing systems to resist stretch, compression and shear deformation increases after adding MAH-g-PE. This work offers a promising technique to predict miscibility properties for polyimide/polythene system prior to actual production and attempt to find a suitable compatibilizer for that system.

Coarse-Graining of Chain Models in Dissipative Particle Dynamics Simulations†

2011 ◽  
Vol 50 (1) ◽  
pp. 69-77 ◽  
Author(s):  
Justin R. Spaeth ◽  
Todd Dale ◽  
Ioannis G. Kevrekidis ◽  
Athanassios Z. Panagiotopoulos
Keyword(s):  
Dissipative Particle Dynamics ◽  
Coarse Graining ◽  
Particle Dynamics ◽  
Dynamics Simulations

A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents

Soft Matter ◽  
2017 ◽  
Vol 13 (36) ◽  
pp. 6178-6188 ◽  
Author(s):  
Haina Tan ◽  
Chunyang Yu ◽  
Zhongyuan Lu ◽  
Yongfeng Zhou ◽  
Deyue Yan
Keyword(s):  
Phase Diagrams ◽  
Simulation Study ◽  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
First Time ◽  
Dissipative Particle Dynamics Simulation

This work discloses for the first time the self-assembly phase diagrams of amphiphilic hyperbranched multiarm copolymers in various solvents by dissipative particle dynamics simulations.

scholarly journals Correction: Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

RSC Advances ◽  
2017 ◽  
Vol 7 (66) ◽  
pp. 41787-41787
Author(s):  
Yue Ma ◽  
Yuxiang Wang ◽  
Xuejian Deng ◽  
Guanggang Zhou ◽  
Shah Khalid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Proton Conduction ◽  
Mesoscale Structure ◽  
Dynamics Simulations

Correction for ‘Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane’ by Yue Ma et al., RSC Adv., 2017, 7, 39676–39684.

scholarly journals Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39676-39684 ◽  
Author(s):  
Yue Ma ◽  
Yuxiang Wang ◽  
Xuejian Deng ◽  
Guanggang Zhou ◽  
Sha Khalid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Proton Conduction ◽  
Small Particles ◽  
Cluster Network ◽  
Mesoscale Structure ◽  
Dynamics Simulations

The blend morphologies evolve from disordered small particles to a regular PVDF cluster network, which were connected by SPEEK cylindrical channels.

scholarly journals Buckling in armored droplets

Nanoscale ◽  
2017 ◽  
Vol 9 (25) ◽  
pp. 8567-8572 ◽  
Author(s):  
François Sicard ◽  
Alberto Striolo
Keyword(s):  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Solid Particles ◽  
Mesoscopic Level ◽  
Dynamics Simulations

The buckling mechanism in droplets stabilized by solid particles (armored droplets) is tackled at a mesoscopic level using dissipative particle dynamics simulations.

scholarly journals A Generic Force Field for Simulating Native Protein Structures Using Dissipative Particle Dynamics

Soft Matter ◽  
2021 ◽  
Author(s):  
Rakesh K Vaiwala ◽  
Ganapathy Ayappa
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Protein Structures ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Native Protein ◽  
Dynamics Simulations

A coarse-grained force field for molecular dynamics simulations of native structures of proteins in a dissipative particle dynamics (DPD) framework is developed. The parameters for bonded interactions are derived by...

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