Substrate entering and product leaving trajectories predict an engulfing dynamic for the major conformational change of the β-lactam acylase

It is still a major challenge to acquire insight into the conformational changes between the ground state and the transition state of an enzyme, although conformational fluctuation within interconverting conformers has been widely investigated (1-4). Here, we utilize different enzymatic reactions in b-lactam acylase to figure out the substrate/product trajectories in the enzyme, thereby probing the overall conformational changes in transition state. First, an auto-proteolytic intermediate of cephalosporin acylase (EC 3.5.1.11) with partial spacer segment was identified. As a final proteolytic step, the deletion of this spacer segment was revealed to be a first-order reaction, suggesting an intramolecular Ntn mechanism for the auto-proteolysis. Accordingly, the different proteolytic sites in the acylase precursor indicate a substrate entering pathway along the spacer peptide. Second, bromoacyl-7ACA can interact with penicillin G acylase (EC 3.5.1.11) in two distinguish aspects, to be hydrolyzed as a substrate analogue and to affinity alkylate the conserved Trpb4 as a product analogue. The kinetic correlation between these two reactions suggests a channel opening from Serb1 to Trpb4, responsible for the main product leaving. These two reaction trajectories relaying at the active centre, together with the crystal structures (5-10), predict an engulfing dynamic involving pocket constriction and channel opening

Context-Patch Face Hallucination Based on Thresholding Locality-Constrained Representation and Reproducing Learning

Face hallucination is a technique that reconstruct high-resolution (HR) faces from low-resolution (LR) faces, by using the prior knowledge learned from HR/LR face pairs. Most state-of-the-arts leverage position-patch prior knowledge of human face to estimate the optimal representation coefficients for each image patch. However, they focus only the position information and usually ignore the context information of image patch. In addition, when they are confronted with misalignment or the Small Sample Size (SSS) problem, the hallucination performance is very poor. To this end, this study incorporates the contextual information of image patch and proposes a powerful and efficient context-patch based face hallucination approach, namely Thresholding Locality-constrained Representation and Reproducing learning (TLcR-RL). Under the context-patch based framework, we advance a thresholding based representation method to enhance the reconstruction accuracy and reduce the computational complexity. To further improve the performance of the proposed algorithm, we propose a promotion strategy called reproducing learning. By adding the estimated HR face to the training set, which can simulates the case that the HR version of the input LR face is present in the training set, thus iteratively enhancing the final hallucination result. Experiments demonstrate that the proposed TLcR-RL method achieves a substantial increase in the hallucinated results, both subjectively and objectively. Additionally, the proposed framework is more robust to face misalignment and the SSS problem, and its hallucinated HR face is still very good when the LR test face is from the real-world. The MATLAB source code is available at https://github.com/junjun-jiang/TLcR-RL

Total Nuclear Reaction Cross Section Induced by Halo Nuclei and Stable Nuclei

We develop the method for the calculation of the total reaction cross sections induced by the halo nuclei and stable nuclei. This approach is based on the Glauber theory, which is valid for nuclear reactions at high energy. It is extended for nuclear reactions at low energy and intermediate energy by including both the quantum correction and Coulomb correction under the assumption of the effective nuclear density distribution. The calculated results of the total reaction cross section induced by stable nuclei agree well with the 30 experimental data within 10 percent accuracy.The comparison between the numerical results and the 20 experimental data for the total nuclear reaction cross section induced by the neutron halo nuclei and the proton halo nuclei indicates a satisfactory agreement after considering the halo structure of these nuclei, which implies the quite different mean fields for the nuclear reactions induced by halo nuclei and stable nuclei. The halo nucleon distributions and the root mean square radii of these nuclei can be extracted from above comparison based on the improved Glauber model, which indicate clearly the halo structures of these nuclei. Especially, it is clear to see that the medium correction of the nucleon-nucleon collision has little effect on the total reaction cross sections induced by the halo nuclei due to the very weak binding and the very extended density distribution.Comment: 15 pages,2 figures. Communucations in Theoretical Physics, (2003) in pres