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Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins
In this work, a methodology has been developed for construction of atomistic models of crosslinked polymer networks. The methodology has been applied to low molecular weight water soluble epoxyExpand
Electric field effects on insulin chain-B conformation.
It is found that both static and oscillating electric fields have an effect on the normal behavior of the protein, with oscillating fields being more disruptive to the structure as compared to static fields of similar effective strength. Expand
Effect of frequency on insulin response to electric field stress.
A frequency-dependent effect where the application of lower-frequency oscillating fields resulted in static-field-like behavior of the peptide, whereby the intrinsic flexibility of the protein is constrained, thus potentially restricting access to the protein's active state. Expand
Inhibition of peptide aggregation by lipids: insights from coarse-grained molecular simulations.
  • A. Hung, I. Yarovsky
  • Chemistry, Medicine
  • Journal of molecular graphics & modelling
  • 1 February 2011
Simulation of the aggregation of an amyloidogenic peptide in the absence and presence of a short-chained lipid suggests that the morphology of peptide aggregates is strongly dependent on their local lipid environment, with greater contacts with lipids resulting in the formation of more elongated aggregates. Expand
Adhesion between graphite and modified polyester surfaces: a theoretical study.
The theoretical results suggest one mechanism to reduce adhesion to carbonaceous solids is to increase atomic roughness using strongly hydrophilic or alternatively strongly Hydrophobic substituents. Expand
Atomistic simulation of interfaces in materials: theory and applications
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in this paper. Interfaces between crystalline solids and polymers asExpand
Comparative study of insulin chain-B in isolated and monomeric environments under external stress.
This work extends the previous studies of the isolated chain-B by including chain-A and revealing the effects of chemical stress, and observed increased stability under ambient conditions and under the application of thermal stress, compared to isolatedChain-B. Expand
Application of numerical basis sets to hydrogen bonded systems: a density functional theory study.
A comparison of the time taken to optimize phosphinic acid dimer shows that calculations using numerical basis sets offer a definitive advantage where geometry optimization of large systems is required. Expand
Amphiphilic amino acids: a key to adsorbing proteins to nanopatterned surfaces?
It has been suggested that amphiphilic amino acids play an important role in the adsorption of proteins on nanostructured surfaces with an ordered, striped domain structure such as those presented byExpand
Effect of oxidation and mutation on the conformational dynamics and fibril assembly of amyloidogenic peptides derived from apolipoprotein C-II.
These simulations are consistent with kinetic measurements which showed that a Met60Gln substitution within apoC-II(56-76) had little effect on the rate of fibril formation whereas substitution of Met ox or Val at position 60 lead to significant inhibition of peptide fibrils formation. Expand