331 research outputs found
Molecular modeling to study dendrimers for biomedical applications
© 2014 by the authors; licensee MDPI; Basel; Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/). Date of Acceptance: 17/11/2014Molecular modeling techniques provide a powerful tool to study the properties of molecules and their interactions at the molecular level. The use of computational techniques to predict interaction patterns and molecular properties can inform the design of drug delivery systems and therapeutic agents. Dendrimers are hyperbranched macromolecular structures that comprise repetitive building blocks and have defined architecture and functionality. Their unique structural features can be exploited to design novel carriers for both therapeutic and diagnostic agents. Many studies have been performed to iteratively optimise the properties of dendrimers in solution as well as their interaction with drugs, nucleic acids, proteins and lipid membranes. Key features including dendrimer size and surface have been revealed that can be modified to increase their performance as drug carriers. Computational studies have supported experimental work by providing valuable insights about dendrimer structure and possible molecular interactions at the molecular level. The progress in computational simulation techniques and models provides a basis to improve our ability to better predict and understand the biological activities and interactions of dendrimers. This review will focus on the use of molecular modeling tools for the study and design of dendrimers, with particular emphasis on the efforts that have been made to improve the efficacy of this class of molecules in biomedical applications.Peer reviewedFinal Published versio
Kinetic Inductance and Penetration Depth of Thin Superconducting Films Measured by THz Pulse Spectroscopy
We measure the transmission of THz pulses through thin films of YBCO at
temperatures between 10K and 300K. The pulses possess a useable bandwidth
extending from 0.1 -- 1.5 THz (3.3 cm^-1 -- 50 cm^-1). Below T_c we observe
pulse reshaping caused by the kinetic inductance of the superconducting charge
carriers. From transmission data, we extract values of the London penetration
depth as a function of temperature, and find that it agrees well with a
functional form (\lambda(0)/\lambda(T))^2 = 1 - (T/T_c)^{\alpha}, where
\lambda(0) = 148 nm, and \alpha = 2. *****Figures available upon request*****Comment: 7 Pages, LaTe
Charge-induced conformational changes of dendrimers
We study the effect of chargeable monomers on the conformation of dendrimers
of low generation by computer simulations, employing bare Coulomb interactions.
The presence of the latter leads to an increase in size of the dendrimer due to
a combined effect of electrostatic repulsion and the presence of counterions
within the dendrimer, and also enhances a shell-like structure for the monomers
of different generations. In the resulting structures the bond-length between
monomers, especially near the center, will increase to facilitate a more
effective usage of space in the outer-regions of the dendrimer.Comment: 7 pages, 12 figure
Anomalous Behavior Of The Complex Conductivity Of Y_{1-x}Pr_xBa_2Cu_3O_7 Observed With THz Spectroscopy
We have measured the electrodynamic properties of Y_{1-x}Pr_xBa_2Cu_3O_7
single crystal thin films as a function of temperature using coherent
THz-time-domain spectroscopy. We obtain directly the complex conductivity
, the London penetration depth , the
plasma frequency , and the quasiparticle scattering rate . We
find that drops exponentially rapidly with below the critical
temperature in {\em all} the superconducting samples, implying that this
behavior is a {\em signature} of high- superconductivity. The plasma
frequency decreases with increasing Pr content, providing evidence that Pr
depletes carriers, leaving the CuO planes {\em underdoped}. Both the
conductivity in the THz region and the dc resistivity yield evidence for the
opening of a spin gap {\em above} .Comment: 9 pages, REVTEX 3.
Localization by disorder in the infrared conductivity of (Y,Pr)Ba2Cu3O7 films
The ab-plane reflectivity of (Y{1-x}Prx)Ba2Cu3O7 thin films was measured in
the 30-30000 cm-1 range for samples with x = 0 (Tc = 90 K), x = 0.4 (Tc = 35 K)
and x = 0.5 (Tc = 19 K) as a function of temperature in the normal state. The
effective charge density obtained from the integrated spectral weight decreases
with increasing x. The variation is consistent with the higher dc resistivity
for x = 0.4, but is one order of magnitude smaller than what would be expected
for x = 0.5. In the latter sample, the conductivity is dominated at all
temperatures by a large localization peak. Its magnitude increases as the
temperature decreases. We relate this peak to the dc resistivity enhancement. A
simple localization-by-disorder model accounts for the optical conductivity of
the x = 0.5 sample.Comment: 7 pages with (4) figures include
Synthesis of macrocyclic receptors with intrinsic fluorescence featuring quinizarin moieties
An unprecedented class of macrocycles with intrinsic fluorescence consisting of phenolic trimers and quinizarin is developed. Though they are lacking strong hydrogen bonds as observed in calixarenes, the two examples introduced here each adopt a vase-like conformation with all four aromatic units pointing in one direction (syn orientation). This “cone” conformation has been confirmed by NMR spectroscopy, molecular modeling, and X-ray crystallography. The laminar, electron-rich fluorophore as part of the macrocycle allows additional contacts to enclosed guest molecules
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