Adaptive structure of gels and microgels with sliding cross-links: enhanced softness, stretchability and permeability

Soft Matter ◽  
2018 ◽  
Vol 14 (24) ◽  
pp. 5098-5105 ◽  
Author(s):  
Alexey A. Gavrilov ◽  
Igor I. Potemkin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Mechanical And Structural Properties ◽  
Adaptive Structure ◽  
Cross Links ◽  
Dynamics Simulations

We propose an experimentally-inspired model of gels and microgels with sliding cross-links, and use this model to study the mechanical and structural properties with molecular dynamics simulations.

scholarly journals A study of the structural properties and thermal stability of human Bcl-2 by molecular dynamics simulations

2013 ◽  
Vol 32 (11) ◽  
pp. 1707-1719 ◽  
Author(s):  
Ian Ilizaliturri-Flores ◽  
José Correa-Basurto ◽  
Claudia G. Benítez-Cardoza ◽  
Absalom Zamorano-Carrillo
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Dynamics Simulations ◽  
Thermal Stability Of

scholarly journals Structure and Stability of Microvoids in a-Si:H

1993 ◽  
Vol 297 ◽  
Author(s):  
R. Biswas ◽  
I. Kwon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Small Angle ◽  
Limited Range ◽  
Dangling Bonds ◽  
X Ray ◽  
X Ray Scattering ◽  
Internal Surfaces ◽  
Dynamics Simulations

Microvoids have been observed in a-Si:H as demonstrated by small angle X-ray scattering. We have studied the structural properties of these microvoids with molecular dynamics simulations. Using molecular dynamics simulations with classical potentials, we have created microvoids by removing Si and H atoms from a computer generated a-Si:H network. The internal surfaces of the microvoids were passivated with additional H atoms and the microvoids were fully relaxed. Microvoids over a limited range of sizes (5-90 missing atoms) were examined. We obtained a relaxed microvoid structure with no dangling bonds for a microvoid with 17 missing atoms, whereas other sizes examined produced less relaxed models with short H-H distances at the microvoid surface. The strains near the microvoid surface are described. The microvoid model was stable to local excitations on weak bonds in the vicinity of the microvoid.

The role of disulfide bonds and N-terminus in the structural properties of hepcidins: Insights from molecular dynamics simulations

Biopolymers ◽  
2010 ◽  
Vol 93 (10) ◽  
pp. 917-926 ◽  
Author(s):  
Massimiliano Aschi ◽  
Argante Bozzi ◽  
Renato Di Bartolomeo ◽  
Raffaele Petruzzelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Disulfide Bonds ◽  
N Terminus ◽  
Dynamics Simulations
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