Determining the Potential of Mean Force for Amyloid-β Dimerization: Combining Self-Consistent Field Theory with Molecular Dynamics Simulation

2018 ◽  
Vol 14 (5) ◽  
pp. 2696-2704 ◽  
Author(s):  
Nicholas P. van der Munnik ◽  
Md Symon Jahan Sajib ◽  
Melissa A. Moss ◽  
Tao Wei ◽  
Mark J. Uline
Keyword(s):  
Field Theory ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amyloid Β ◽  
Potential Of Mean Force ◽  
Dynamics Simulation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems

2016 ◽  
Vol 18 (14) ◽  
pp. 9799-9808 ◽  
Author(s):  
You-Liang Zhu ◽  
Zhong-Yuan Lu ◽  
Giuseppe Milano ◽  
An-Chang Shi ◽  
Zhao-Yan Sun
Keyword(s):  
Molecular Dynamics ◽  
Electrostatic Interactions ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Particle Field ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Hybrid Computer ◽  
Self Consistent Field Theory

An effective hybrid computer simulation method combining molecular dynamics and self-consistent field theory is developed by including electrostatic interactions.

scholarly journals Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory

Polymers ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1197
Author(s):  
Aristotelis P. Sgouros ◽  
Constantinos J. Revelas ◽  
Apostolos T. Lakkas ◽  
Doros N. Theodorou
Keyword(s):  
Field Theory ◽  
Molecular Weight ◽  
Potential Of Mean Force ◽  
Steric Stabilization ◽  
Nonbonded Interactions ◽  
Grafting Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

We investigate single and opposing silica plates, either bare of grafted, in contact with vacuum or melt phases, using self-consistent field theory. Solid–polymer and solid–solid nonbonded interactions are described by means of a Hamaker potential, in conjunction with a ramp potential. The cohesive nonbonded interactions are described by the Sanchez-Lacombe or the Helfand free energy densities. We first build our thermodynamic reference by examining single surfaces, either bare or grafted, under various wetting conditions in terms of the corresponding contact angles, the macroscopic wetting functions (i.e., the work of cohesion, adhesion, spreading and immersion), the interfacial free energies and brush thickness. Subsequently, we derive the potential of mean force (PMF) of two approaching bare plates with melt between them, each time varying the wetting conditions. We then determine the PMF between two grafted silica plates separated by a molten polystyrene film. Allowing the grafting density and the molecular weight of grafted chains to vary between the two plates, we test how asymmetries existing in a real system could affect steric stabilization induced by the grafted chains. Additionally, we derive the PMF between two grafted surfaces in vacuum and determine how the equilibrium distance between the two grafted plates is influenced by their grafting density and the molecular weight of grafted chains. Finally, we provide design rules for the steric stabilization of opposing grafted surfaces (or fine nanoparticles) by taking account of the grafting density, the chain length of the grafted and matrix chains, and the asymmetry among the opposing surfaces.

External potential dynamics simulation of the compatibility of T-shaped graft copolymer compatibilizing two immiscible homopolymers

e-Polymers ◽  
2010 ◽  
Vol 10 (1) ◽  
Author(s):  
Wei Li ◽  
Wei Jiang
Keyword(s):  
Field Theory ◽  
Graft Copolymer ◽  
External Potential ◽  
Dynamics Simulation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Compatibilizing Effect

AbstractThe compatibilizing effect of T-shaped graft copolymers between two incompatible homopolymers A and B was studied by using the external potential dynamics (EPD) method based on dynamic self-consistent field theory. We specifically focus on the role of the concentration and the junction position of the graft copolymer on the compatibility. The blend containing compatibilizers exhibits slow dynamics during the phase separation. We observed that the compatiblizers are particularly efficient when the graft point is close to the free end of the backbone chain.

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