Relativistic nucleon optical potentials with isospin dependence in Dirac Brueckner Hartree-Fock approach

The relativistic optical model potential (OMP) for nucleon-nucleus scattering is investigated in the framework of Dirac-Brueckner-Hartree-Fock (DBHF) approach using the Bonn-B One-Boson- Exchange potential for the bare nucleon-nucleon interaction. Both real and imaginary parts of isospin-dependent nucleon self-energies in nuclear medium are derived from the DBHF approach based on the projection techniques within the subtracted T -matrix representation. The Dirac potentials as well as the corresponding Schrodinger equivalent potentials are evaluated. An improved local density approximation is employed in this analysis, where a range parameter is included to account for a finite-range correction of the nucleon-nucleon interaction. As an example the total cross sections, differential elastic scattering cross sections, analyzing powers for n, p + 27Al at incident energy 100 keV < E < 250 MeV are calculated. The results derived from this microscopic approach of the OMP are compared to the experimental data, as well as the results obtained with a phenomenological OMP. A good agreement between the theoretical results and the measurements can be achieved for all incident energies using a constant value for the range parameter.Comment: 10 pages, 16 figure

Vegetation patches increase wind-blown litter accumulation in a semi-arid steppe of northern China

Litter decomposition is an important source of soil organic matter and nutrients; however, few studies have explored how vegetation patches affect wind-driven litter mobility and accumulation. In this study, we aimed to test the following hypotheses: (1) vegetation patches can reduce litter removal and facilitate litter accumulation, (2) litter mobility results in the heterogeneous redistribution of carbon and nutrients over the land surface, and (3) litter removal rates differ among different litter types (e.g., leaf and stem). Four vegetation patch types and six litter types were used to investigate the impacts of vegetation patches on litter mobility and accumulation. The results show that compared with almost bare ground patches, patches with vegetation cover had significantly higher litter accumulation, with the shrub patch type having the highest accumulation amount. The rate of litter removal due to wind was highest for the almost bare surface type (P4) and lowest for the shrub patch (P1) and Stipa grandis community (P2) types. There were significant differences in the removal rate among the different litter types. These findings indicate that wind-based litter redistribution among bare, S. grandis -dominated, and shrub-dominated patches is at least partially responsible for increasing the spatial heterogeneity of resources on a landscape scale

Activation detection in functional near-infrared spectroscopy by wavelet coherence

Functional near-infrared spectroscopy (fNIRS) detects hemodynamic responses in the cerebral cortex by transcranial spectroscopy. However, measurements recorded by fNIRS not only consist of the desired hemodynamic response but also consist of a number of physiological noises. Because of these noises, accurately detecting the regions that have an activated hemodynamic response while performing a task is a challenge when analyzing functional activity by fNIRS. In order to better detect the activation, we designed a multiscale analysis based on wavelet coherence. In this method, the experimental paradigm was expressed as a binary signal obtained while either performing or not performing a task. We convolved the signal with the canonical hemodynamic response function to predict a possible response. The wavelet coherence was used to investigate the relationship between the response and the data obtained by fNIRS at each channel. Subsequently, the coherence within a region of interest in the time-frequency domain was summed to evaluate the activation level at each channel. Experiments on both simulated and experimental data demonstrated that the method was effective for detecting activated channels hidden in fNIRS data

Transition-Metal-Free Hydrogen Autotransfer: Diastereoselective N-Alkylation of Amines with Racemic Alcohols.

A practical method for the synthesis of α-chiral amines by alkylation of amines with alcohols in the absence of any transition-metal catalysts has been developed. Under the co-catalysis of a ketone and NaOH, racemic secondary alcohols reacted with Ellman's chiral tert-butanesulfinamide by a hydrogen autotransfer process to afford chiral amines with high diastereoselectivities (up to >99:1). Broad substrate scope and up to a 10 gram scale production of chiral amines were demonstrated. The method was applied to the synthesis of chiral deuterium-labelled amines with high deuterium incorporation and optical purity, including examples of chiral deuterated drugs. The configuration of amine products is found to be determined solely by the configuration of the chiral tert-butanesulfinamide regardless of that of alcohols, and this is corroborated by DFT calculations. Further mechanistic studies showed that the reaction is initiated by the ketone catalyst and involves a transition state similar to that proposed for the Meerwein-Ponndorf-Verley (MPV) reduction, and importantly, it is the interaction of the sodium cation of the base with both the nitrogen and oxygen atoms of the sulfinamide moiety that makes feasible, and determines the diastereoselectivity of, the reaction

Computational Studies on the Potency and Selectivity of PUGNAc Derivatives Against GH3, GH20, and GH84 β-N-acetyl-D-hexosaminidases

β-N-acetyl-D-hexosaminidases have attracted significant attention due to their crucial role in diverse physiological functions including antibacterial synergists, pathogen defense, virus infection, lysosomal storage, and protein glycosylation. In particular, the GH3 β-N-acetyl-D-hexosaminidase of V. cholerae (VcNagZ), human GH20 β-N-acetyl-D-hexosaminidase B (HsHexB), and human GH84 β-N-acetyl-D-hexosaminidase (hOGA) are three important representative glycosidases. These have been found to be implicated in β-lactam resistance (VcNagZ), lysosomal storage disorders (HsHexB) and Alzheimer's disease (hOGA). Considering the profound effects of these three enzymes, many small molecule inhibitors with good potency and selectivity have been reported to regulate the corresponding physiological functions. In this paper, the best-known inhibitors PUGNAc and two of its derivatives (N-valeryl-PUGNAc and EtBuPUG) were selected as model compounds and docked into the active pockets of VcNagZ, HsHexB, and hOGA, respectively. Subsequently, molecular dynamics simulations of the nine systems were performed to systematically compare their binding modes from active pocket architecture and individual interactions. Furthermore, the binding free energy and free energy decomposition are calculated using the MM/GBSA methods to predict the binding affinities of enzyme-inhibitor systems and to quantitatively analyze the contribution of each residue. The results show that PUGNAc is deeply-buried in the active pockets of all three enzymes, which indicates its potency (but not selectivity) against VcNagZ, HsHexB, and hOGA. However, EtBuPUG, bearing branched 2-isobutamido, adopted strained conformations and was only located in the active pocket of VcNagZ. It has completely moved out of the pocket of HsHexB and lacks interactions with HsHexB. This indicates why the selectivity of EtBuPUG to VcNagZ/HsHexB is the largest, reaching 968-fold. In addition, the contributions of the catalytic residue Asp253 (VcNagZ), Asp254 (VcNagZ), Asp175 (hOGA), and Asp354 (HsHexB) are important to distinguish the activity and selectivity of these inhibitors. The results of this study provide a helpful structural guideline to promote the development of novel and selective inhibitors against specific β-N-acetyl-D-hexosaminidases

Microscopic optical model potential based on a Dirac Brueckner Hartree Fock approach and the relevant uncertainty analysis

A relativistic microscopic optical model potential, named CTOM, for nucleon-nucleus scattering is investigated in the framework of Dirac-Brueckner-Hartree-Fock approach. The microscopic feature of CTOM is guaranteed through rigorously adopting the isospin dependent DBHF calculation within the subtracted T matrix scheme. In order to verify its prediction power, a global study n, p+ A scattering are carried out. The predicted scattering observables coincide with experimental data within a good accuracy over a broad range of targets and a large region of energies only with two free items, namely the free-range factor t in the applied improved local density approximation and minor adjustments of the scalar and vector potentials in the low-density region. In addition, to estimate the uncertainty of the theoretical results, the deterministic simple least square approach is preliminarily employed to derive the covariance of predicted angular distributions, which is also briefly contained in this paper