Viscoelastic properties of polyaniline-emeraldine base nanostructured films: Experimental results and molecular dynamics simulations

2014 ◽  
Vol 132 (16) ◽  
pp. n/a-n/a ◽  
Author(s):  
Alireza Bahramian
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Viscoelastic Properties ◽  
Experimental Results ◽  
Emeraldine Base ◽  
Nanostructured Films ◽  
Dynamics Simulations ◽  
Polyaniline Emeraldine Base

scholarly journals Effects of magnetic field gradients on the aggregation dynamics of colloidal magnetic nanoparticles

Soft Matter ◽  
2015 ◽  
Vol 11 (38) ◽  
pp. 7606-7616 ◽  
Author(s):  
D. Heinrich ◽  
A. R. Goñi ◽  
T. M. Osán ◽  
L. M. C. Cerioni ◽  
A. Smessaert ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Magnetic Nanoparticles ◽  
Molecular Dynamics Simulations ◽  
Theoretical Models ◽  
Experimental Results ◽  
Field Gradients ◽  
Magnetic Field Gradients ◽  
Dynamics Simulations

We combined theoretical models, experimental results and molecular dynamics simulations to explain the aggregation dynamics of ferrofluids in the presence of magnetic field gradients.

Simulation by classical molecular dynamics of the influence of radiation effects on the fracture behavior of simplified nuclear glasses

2012 ◽  
Vol 1475 ◽  
Author(s):  
Le-Hai Kieu ◽  
Jean-Marc Delaye ◽  
Claude Stolz
Keyword(s):  
Molecular Dynamics ◽  
Fracture Toughness ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Fracture Behavior ◽  
Elastic Limit ◽  
Experimental Results ◽  
Displacement Cascades ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

ABSTRACTClassical molecular dynamics simulations were used to compare the fracture behavior of pristine and disordered specimens of a simplified nuclear glass. The disordered specimen is prepared in order to mimic the effects of accumulating displacement cascades. It is characterized by a decreasing Boron coordination and an increasing Na concentration in a modifying role. We observe an enhancement of the plasticity of the disordered glass and a decrease of the elastic limit, resulting in greater fracture toughness. The simulation findings are consistent with experimental results.

scholarly journals Conformational and interface variability of bivalent RNF4-SIM diSUMO3 interaction

2021 ◽  
Author(s):  
Alexander Kotter ◽  
Henning D. Mootz ◽  
Andreas Heuer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Experimental Results ◽  
Conformational Freedom ◽  
Dynamics Simulations ◽  
The Individual ◽  
Chain Interaction ◽  
Disordered Regions

SUMO targeted ubiqutin ligases (STUbLs) like RNF4 or Arkadia/RNF111 recognize SUMO chains through multiple SUMO interacting motifs (SIMs). Typically, these are contained in disordered regions of these enzymes and also the individual SUMO domains of SUMO chains move relatively freely. It is assumed that binding the SIM region significantly restricts the conformational freedom of SUMO chains. Here, we present the results of extensive molecular dynamics simulations on the complex formed by the SIM2-SIM3 region of RNF4 and diSUMO3. Though our simulations highlight the importance of typical SIM-SUMO interfaces also in the multivalent situation, we observe that frequently other regions of the peptide than the canonical SIMs establish this interface. This variability regarding the individual interfaces leads to a conformationally highly flexible complex. Even though this is in contrast to previous models of the RNF4 SUMO chain interaction, we demonstrate that our simulations are clearly consistent with previous experimental results.

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