Solvent effects on charge spatial extent in DNA and implications for transfer

To clarify the role played by water in facilitating long-range DNA charge transport, carefully designed, state-of-the-art, self-interaction corrected density-functional quantum mechanical and molecular mechanical (SIC-QM/MM) simulations are performed for the first time on two ionized adenine:thymine bridge models in explicit water solvent at finite temperature. For random solvent configurations, the charge is partially delocalized. However, a charge localization on different, well-separated adenines can be induced and is correlated with a restructuring of their first solvation shells. Thus, the importance of water in the mechanism of long-range charge transport is explicitly demonstrated, and the microscopic conditions for a charge localization are revealed.     

General criterion to discern between coherent and incoherent synthesis of broadband coherent anti‐Stokes Raman spectra

Recently, the ordinary qualitative criterion on how to distinguish between coherent and incoherent convolutions of broadband coherent anti‐Stokes Raman (CARS) signals generated by degenerate pump lasers has been revised in view of a quantitative analysis. The revision has established that incoherent CARS approach can be justified as unitary limit of the function ] erfc(Γ/σ₁)/σ₁, where Γ and σ₁ are respectively the spectral widths of the Raman line and the degenerate pump lasers. The result was, however, limited to nonoverlapping Raman lines. In this work, the extension to a more common situation of closely spaced Raman transitions is considered. For large overlap between adjacent Raman lines, the new analysis suggests significant deviations from the previous result. Weak line mixing is also taken into consideration. Nonetheless, all types of deviations are characterized by a common tendency toward the incoherent limit. Copyright © 2007 John Wiley & Sons, Ltd.     

Changes in cerebral activity after decreased upper-limb hypertonus: an EMG-fMRI study

Objective

Whereas several studies have used functional magnetic resonance imaging (fMRI) to investigate motor recovery, whether therapy to decrease post-stroke hypertonus alters central motor patterns remains unclear. In this study, we used continuous electromyography (EMG)-fMRI to investigate possible changes in movement-related brain activation in patients receiving Botulinum toxin (BoNT-A) for hand-muscle hypertonus after chronic stroke.

Methods

We studied eight stroke patients all of whom had hemiparesis and associated upper-limb hypertonus. All patients underwent an fMRI-EMG recording and clinical-neurological assessment before BoNT-A and 5 weeks thereafter. The handgrip motor task during imaging was fixed across both patients and controls. The movements were metronome paced, movement amplitude and force were controlled with a plastic orthosis, dynamometer and EMG recording. An age-matched control group was recruited from among healthy volunteers underwent the same fMRI-EMG recording.

Results

Before BoNT-A, while patients moved the paretic hand, fMRI detected wide bilateral activation in the sensorymotor areas (SM1), in the supplementary motor area (SMA) and cerebellum. After BoNT-A blood oxygenation level-dependent (BOLD) activation decreased in ipsilateral and contralateral motor areas and became more lateralized. BOLD activation decreased also in ipsilateral cerebellar regions and in the SMA.

Conclusion

Changes in peripheral upper-limb hypertonus after BoNT-A were associated to an improvement in active movements and more lateralized and focalized activation of motor areas. The clinical and EMG-fMRI coregistration technique we used to study hand-muscle hypertonus in patients receiving BoNT-A after chronic stroke should be useful in future studies seeking improved strategies for post-stroke neurorehabilitation.     

Computational maturation of a single-domain antibody against Aβ42 aggregation

The expansion of structural databases and the increase in computing power are enabling approaches for antibody discovery based on computational design. It has already been shown that it is possible to use this approach to generate antibodies for specific epitopes on challenging targets. Here we describe an application of this procedure for antibody maturation through the computational design of mutational variants of increased potency. We illustrate this procedure in the case of a single-domain antibody targeting an epitope in the N-terminal region of Aβ42, a peptide whose aggregation is closely associated with Alzheimer''s disease. We show that this approach enables the generation of an antibody variant with over 200-fold increased potency against the primary nucleation process in Aβ42 aggregation. Our results thus demonstrate that potentiated antibody variants can be obtained by computational maturation.

A computational maturation method enables the generation of an antibody variant with over 200-fold increased potency against the primary nucleation process in Aβ42 aggregation.     

Comparison of confinement characters between porous silicon and silicon nanowires

Confinement character and its effects on photoluminescence (PL) properties are theoretically investigated and compared between porous silicon (p-Si) and silicon nanowires (Si-NWs). The method is based on the application of the tight-binding technique using the minimal sp³-basis set, including the second-nearest-neighbor interactions. The results show that the quantum confinement (QC) is not entirely controlled by the porosity, rather it is mainly affected by the average distance between pores (d). The p-Si is found to exhibit weaker confinement character than Si-NWs. The confinement energy of charge carriers decays against d exponentially for p-Si and via a power-law for Si-NWs. This latter type of QC is much stronger and is somewhat similar to the case of a single particle in a quantum box. The excellent fit to the PL data demonstrates that the experimental samples of p-Si do exhibit strong QC character and thus reveals the possibility of silicon clustering into nano-crystals and/or nanowires. Furthermore, the results show that the passivation of the surface dangling bonds by the hydrogen atoms plays an essential role in preventing the appearance of gap states and consequently enhances the optical qualities of the produced structures. The oscillator strength (OS) is found to increase exponentially with energy in Si-NWs confirming the strong confinement character of carriers. Our theoretical findings suggest the existence of Si nanocrystals (Si-NCs) of sizes 1-3 nm and/or Si-NWs of cross-sectional sizes in the 1-3 nm range inside the experimental p-Si samples. The experimentally-observed strong photoluminescence from p-Si should be in favor of an exhibition of 3D-confinement character. The favorable comparison of our theoretical results with the experimental data consolidates our above claims.