Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variants

A highly efficient and robust multiple scales in silico protocol, consisting of atomistic constant charge Molecular Dynamics (MD), constant-charge coarse-grain (CG) MD and constant-pH CG Monte Carlo (MC), has been used to study the binding affinities, the free energy of complexation of selected antigen-binding fragments of the monoclonal antibody (mAbs) CR3022 (originally derived from SARS-CoV-1 patients almost two decades ago) and 11 SARS-CoV-2 variants including the wild type. CR3022 binds strongly to the receptor-binding domain (RBD) of SARS-CoV-2 spike protein, but chooses a different site rather than the receptor-binding motif (RBM) of RBD, allowing its combined use with other mAbs against new emerging virus variants. Totally 235,000 mAbs structures were generated using the RosettaAntibodyDesign software, resulting in top 10 scored CR3022-RBD complexes with critical mutations and compared to the native one, all having the potential to block virus-host cell interaction. Of these 10 finalists, two candidates were further identified in the CG simulations to be clearly best against all virus variants, and surprisingly, all 10 candidates and the native CR3022 did exhibit a higher affinity for the Omicron variant with its highest number of mutations (15) of them all considered in this study. The multiscale protocol gives us a powerful rational tool to design efficient mAbs. The electrostatic interactions play a crucial role and appear to be controlling the affinity and complex building. Clearly, mAbs carrying a lower net charge show a higher affinity. Structural determinants could be identified in atomistic simulations and their roles are discussed in detail to further hint at a strategy towards designing the best RBD binder. Although the SARS-CoV-2 was specifically targeted in this work, our approach is generally suitable for many diseases and viral and bacterial pathogens, leukemia, cancer, multiple sclerosis, rheumatoid, arthritis, lupus, and more.

Performance Analysis of Commercial Passive Balancing Battery Management System Operation Using a Hardware-in-the-Loop Testbed

With increased usage, individual batteries within the battery pack will begin to show disparate voltage and State of Charge (SOC) profiles, which will impact the time at which batteries become balanced. Commercial battery management systems (BMSs), used in electric vehicles (EVs) and microgrids, typically send out signals suggesting removal of individual batteries or entire packs to prevent thermal runaway scenarios. To reuse these batteries, this paper presents an analysis of an off-the-shelf Orion BMS with a constrained cycling approach to assess the voltage and SOC balancing and thermal performances of such near-to-second life batteries. A scaled-down pack of series-connected batteries in 6s1p and 6s2p topologies are cycled through a combination of US06 drive and constant charge (CC) profiles using an OPAL-RT real-time Hardware-in-the-loop (HIL) simulator. These results are compared with those obtained from the Matlab/Simulink model to present the error incurred in the simulation environment. Results suggest that the close-to-second life batteries can be reused if operated in a constrained manner and that a scaled-up battery pack topology reduces incurred error.

Anthocyanin Compounds of the Persian Sour Cherry (Prunus cerasus L) as the Fruit with High Antioxidant Properties

In this work, it has been explained that the significant parameter for increasing the absorbed amount in a direct non-linear track to moving from the Beer-Lambert principle is the self-conjoint of anthocyanins of cy, dp, and pt compounds.The shifting of enthalpy between acn- Al3+/Ga3+/Cr3+/Fe3+/Mg2+ liaison compounds has been studied the double conjunctions and carbonyl groups due to the linkage of B ring for cy, dp, and pt of anthocyanins in vacuum and water ambiance debating the strongness and color of acn- Al3+/Ga3+/Cr3+/Fe3+/Mg2+ linkage of cy, dp, and pt structures in a weakly acidic medium in the Iranian sour cherry. The ACNs including Cy, Dp, and Pt within the largest linkage in the strong part of these compounds by metal cations of Al3+/Ga3+/Cr3+/Fe3+/Mg2+ cause a different limit of colors under acidic pH. Besides, the charge density and electron charges have been received by matching the electrostatic capacity to a constant charge of O+17, O+16, and O+7 particles for cy-Mn+(n:31), dp-Mn+ (n:32) and pt-Mn+(n:35), using the electrophilic parts of cy, dp and pt anthocyanin unities thet indicate the mouvement and the resistance of these structures in the reel samples like persian sour cherry.

The Kerr-Schild double copy in Lifshitz spacetime

The Kerr-Schild double copy is a map between exact solutions of general relativity and Maxwell’s theory, where the nonlinear nature of general relativity is circumvented by considering solutions in the Kerr-Schild form. In this paper, we give a general formulation, where no simplifying assumption about the background metric is made, and show that the gauge theory source is affected by a curvature term that characterizes the deviation of the background spacetime from a constant curvature spacetime. We demonstrate this effect explicitly by studying gravitational solutions with non-zero cosmological constant. We show that, when the background is flat, the constant charge density filling all space in the gauge theory that has been observed in previous works is a consequence of this curvature term. As an example of a solution with a curved background, we study the Lifshitz black hole with two different matter couplings. The curvature of the background, i.e., the Lifshitz spacetime, again yields a constant charge density; however, unlike the previous examples, it is canceled by the contribution from the matter fields. For one of the matter couplings, there remains no additional non-localized source term, providing an example for a non-vacuum gravity solution corresponding to a vacuum gauge theory solution in arbitrary dimensions.

PVP Assisted Grass-like NiSe@ZnSe Composite for Environmental Energy Applications

Well defined NiSe@ZnSe composite electrode is synthesized along with Polyvinyl pyrrolidone (PVP) and Sodium Lauryl Sulfate (SLS) surfactant whose redox behavior is an interesting approach towards the boosting performance of the supercapacitor. The as-prepared samples were examined through standard characterization techniques. High crystallinity suggests that prepared composite NiSe@ZnSe is well appropriate for the application concerning the supercapacitor electrode material. The Raman spectroscopy identifies the functional group, vibrations, stretching of bonds and presence of defects in the samples. The surface to volume ratio of the loosely packed grass-like structures result in availability of more surface area for the electrolyte which lead to the enhanced reaction rates. As-prepared active synthesized product revealed 442 Fg-1 electrochemical capacitance at 1 Ag-1 with 99.3% high rate capability at 10 Ag-1 after 2000 cycles. Besides, notably capacity retention of the sandwiched asymmetric NiSe@ZnSe//AC device maintains 99.48% after constant charge discharge 2000 cycles displays outstanding electrochemical stability.

MAXIMUM TRANSFORMER RATIO AT WAKEFIELD EXCITATION AT BLOWOUT REGIME IN PLASMA BY ELECTRON BUNCH UNDER SEMI-GAUSSIAN CHARGE DISTRIBUTION

Using 2d3v code LCODE, the numerical simulation of nonlinear wakefield excitation in plasma by shaped relativistic electron bunch with charge distribution, which increases according to Gaussian charge distribution up to the maximum value, and then decreases sharply to zero, has been performed. Transformer ratio, as the ratio of the maximum accelerating field to the maximum decelerating field inside the bunch, and accelerating the wakefield have been investigated taking into account nonlinearity of the wakefield. The dependence of the transformer ratio and the maximum accelerating field on the length of the bunch was investigated with a constant charge of the bunch. It was taken into account that the length of the nonlinear wakefield increases with increasing length of the bunch. It is shown that the transformer ratio reaches its maximum value for a certain length of the bunch. The maximum value of the transformer ratio reaches six as due to the profiling of the bunch, and due to the nonlinearity of the wakefield.