Search results for " Simulation"

Design, Synthesis and Biological Evaluation of Novel Pyrazolo[1,2,4]triazolopyrimidine Derivatives as Potential Anticancer Agents

2021

Three novel pyrazolo-[4,3-e][1,2,4]triazolopyrimidine derivatives (1, 2, and 3) were designed, synthesized, and evaluated for their in vitro biological activity. All three compounds exhibited different levels of cytotoxicity against cervical and breast cancer cell lines. However, compound 1 showed the best antiproliferative activity against all tested tumor cell lines, including HCC1937 and HeLa cells, which express high levels of wild-type epidermal growth factor receptor (EGFR). Western blot analyses demonstrated that compound 1 inhibited the activation of EGFR, protein kinase B (Akt), and extracellular signal-regulated kinase (Erk)1/2 in breast and cervical cancer cells at concentrations…

Quantification of intracranial contribution to rheoencephalography by a numerical model of the head

2000

Abstract Objectives : Partial contributions of intracranial and extracranial circulation to rheoencephalography (REG) remain uncertain. The main goal of this work is to determine theoretically the capability of REG techniques to reflect intracranial blood flow. Methods : Head and current injection electrodes were computationally modeled to assess REG sensitivity to brain and scalp conductivity changes. Data obtained were related to tissue perfusions to calculate the partial contribution of cerebral blood perfusion to REG I, REG II and monopolar REG and to assess their amplitudes. Results : When REG I and monopolar REG were used, the theoretical maximum of intracranial contribution was reach…

Structural organization of surfactant aggregates in vacuo: a molecular dynamics and well-tempered metadynamics study

2015

Experimental investigations using mass spectrometry have established that surfactant molecules are able to form aggregates in the gas phase. However, there is no general consensus on the organization of these aggregates and how it depends on the aggregation number and surfactant molecular structure. In the present paper we investigate the structural organization of some surfactants in vacuo by molecular dynamics and well-tempered metadynamics simulations to widely explore the space of their possible conformations in vacuo. To study how the specific molecular features of such compounds affect their organization, we have considered as paradigmatic surfactants, the anionic single-chain sodium …

Numerical Simulation of the Kinetics of Radical Decay in Single-Pulse High-Energy Electron-Irradiated Polymer Aqueous Solutions

2019

A new method for the numerical simulation of the radiation chemistry of aqueous polymer solutions is introduced. The method makes use of a deterministic approach combining the conventional homogeneous radiation chemistry of water with the chemistry of polymer radicals and other macromolecular species. The method is applied on single-pulse irradiations of aqueous polymer solutions. The speciation of macromolecular species accounts for the variations in the number of alkyl radicals per chain, molecular weight, and number of internal loops (as a consequence of an intramolecular radical-radical combination). In the simulations, the initial polymer molecular weight, polymer concentration, and do…

Momentum-dependent interfacial tension in polymer solutions

2002

A model for the interface between a concentrated and a very dilute polymer solution is studied by Monte Carlo simulations at temperatures below the Theta temperature (in bad solvent conditions). The wave-number–dependent interfacial tension γ(q) is extracted from an analysis of the capillary wave amplitudes. It is shown that γ(q) decreases monotonically with q2, while no evidence is found for the predicted increase γ(q) ∝ κq2 with a positive bending rigidity κ of the interface at large q. Consequences for the interpretations of simulations and experiments on interfacial widths are briefly discussed.

Computer-Aided Rational Design of Catalytic Antibodies: The 1F7 Case.

2007

Pearl-necklace structures of molecular brushes with rigid backbone under poor solvent conditions: A simulation study

2010

Bottle-brush polymers, where flexible side chains containing N=20 to 50 effective monomers are grafted to a rigid backbone, are studied by molecular dynamics simulations, varying the grafting density σ and the solvent quality. Whereas for poor solvents and large enough σ the molecular brush is a cylindrical object, homogeneous in axial direction, for intermediate values of σ an axially inhomogeneous structure of "pearl-necklace" type is formed. The "pearls," however, have a strongly nonspherical ellipsoidal shape, due to the fact that several side chains cluster together in one pearl, qualitatively consistent with predictions of Sheiko et al. [Eur. Phys. J. E 13, 125 (2004)] We analyze the …

Molecular Simulation of Polymer Melts and Blends: Methods, Phase Behavior, Interfaces, and Surfaces

2016

Structure of bottle-brush brushes under good solvent conditions: a molecular dynamics study.

2011

We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are performed. We consider a broad range of parameters and present numerical results for the monomer density profile, density of the untethered ends of the grafted flexible backbones and the correlation function describing the range that neighboring grafted bottle-brushes are affected by the presence of the others due to the excluded volume interactions. The end beads of the flexible backbones of the grafted bottle-brushes do not access the region close to the rigid…

No-flow temperature and solidification in injection molding simulation

2011

The no‐flow temperature (NFT) is a parameter representing the rheological solidification temperature of a polymer. A polymer, during injection molding filling stage, can stop its flow because of its high viscosity, although it is not yet fully solidified by means of glass transition or crystallization. The NFT is used in most of injection molding simulation packages: with this simple parameter it is possible to reduce the errors deriving from viscosity extrapolation at relatively low temperatures. The viscosity measurements for polymers are usually carried out at high temperatures, and the viscosity models can fail in prediction at temperatures close to the glass transition or crystallizati…