Assessment of dynamic characteristics of bio-cemented sand considering microbially induced calcite precipitation treatment.

Enhancement of dynamic characteristics of sand through bio-cementation is one of the prospective ground improvement techniques for sustainable development considering seismic loading scenarios. Microbially induced calcite precipitation (MICP) has already been established as an efficient and low-cost and sustainable bio-cementation technique. In the present study, engineering characteristics of poorly graded standard Ennore sand of India have been improved through the bio-cementation effects of Sporosarcina pasteurii bacteria using the MICP technique.

Reconfiguration of Intrinsic Depletion-Mode Characteristics of MoS Field-Effect Transistors to High-Performance Enhancement-Mode Operation Using an Argon Plasma-Induced p-Type Doping Technique.

The intrinsic n-type behavior and unavailability of the appropriate p-type doping method for MoS allows only n-type conduction with depletion mode (D-mode) characteristics and forbids the implementation of p-type field-effect transistors (FETs). The D-mode characteristic results in a high off-current (I) at zero gate bias, which limits the usage of MoS FETs for industry-scale (n-channel metal-oxide semiconductor) NMOS/(complementary metal-oxide semiconductor) CMOS-logic-based applications due to significant power dissipation. Both these issues, i.

Improving the Computational Efficiency of the Adaptive Biasing Force Sampling by Leveraging the Telescopic-Solvation Scheme.

The number of solvent molecules present in the system during molecular dynamics is the balancing act between the need to remove the boundary effects present in the system and the computational cost. Application of the telescopic-solvation box scheme during the estimation of the potential of mean force (PMF) can be advantageous in situations where the contribution of solvent far from the site of interest toward the whole PMF is negligible, as previously demonstrated in the case of adaptive steered molecular dynamics and umbrella sampling. This work explores the application of the telescopic-solvation box scheme during enhanced sampling by the stratified adaptive biasing force (ABF) family of methods, including ABF, extended ABF, well-tempered-metadynamics extended ABF, and multiwalker extended ABF.

SARS-CoV-2 variants and bebtelovimab: immune escape mechanisms revealed by computational studies.

The receptor binding domain (RBD) of SARS-CoV-2 (coronavirus) targets and facilitates the binding with the human ACE2 receptor and is also a target for most monoclonal antibodies for the inhibition process. The emerging mutations in the RBD of SARS-CoV-2 are problematic, as their local and non-local effects can disrupt the binding mechanism of the antibody with the coronavirus's viral protein, thus compromising the antibody's inhibitory function. In this study, we have employed molecular dynamics to elucidate the binding mechanism between human-derived monoclonal antibody, bebtelovimab, and the RBD of the viral spike protein and the effects of mutations on this binding.

Delving into Macrolide Binding Affinities and Associated Structural Modulations in Erythromycin Esterase C: Insights into the Venus Flytrap Mechanism.

Since their inception in antibacterial therapy, macrolide-based antibiotics have significantly shaped the evolutionary pathways of pathogenic bacteria, driving them to develop diverse antimicrobial resistance (AMR) mechanisms. Among these, macrolide esterase, commonly referred to as erythromycin esterase, emerged as a critical defense mechanism, enabling bacteria to detoxify macrolides by hydrolyzing the macrolactone ring within the bacterial cell. In this study, we delve into the intricate interactions and conformational dynamics of erythromycin esterase C (EreC), a key member of the Ere enzyme family.

Physicochemical Analysis of Cu(II)-Driven Electrochemical CO Reduction and its Competition with Proton Reduction.

The reduction of CO has become a key role in reducing greenhouse gas emissions in efforts to search for long-term responses to climate change. We report a couple of CO-reducing molecular catalysts based on earth-abundant copper complexes. These are [Cu(DPA)(PyNAP)] (1) and [Cu(DPA)(PyQl)] (2) (where, DPA=pyridine-2,6-dicarboxylate, PyNAP=2-(pyridin-2-yl)-1,8-naphthyridine, and PyQl=2-(pyridin-2-yl)quinoline).

Cytocompatible Hyperbranched Polyesters Capable of Altering the Ca Signaling in Neuronal Cells In Vitro.

Synthetic hyperbranched polyesters with potential therapeutic properties were synthesized using the bifunctional polyethylene glycol or PEG with different molecular weights, ca., 4000, 6000, and 20,000 g/mol, and the trifunctional -aconitic acid or TAA. During polycondensation, a fixed amount of PEG was allowed to react with varying amounts of TAA (1:1 and 1:3) to control the branching extents.

Effect of Low-Rank and High-Rank Coal Blend Characteristics on the Gasification Performance in Fixed Bed Reactor.

Coal gasification is the most demanding technology, increasing day by day for synthesis gas and chemical production in a clean environment. Coal is a primary source of energy or fuel. India has a high preservation of high-ash coal.

Performance analysis of snail shell biomaterials in solar still for clean water production: nature-inspired innovation for sustainability.

In this current investigation, the experimental performance of a solar still basin was significantly enhanced by incorporating snail shell biomaterials. The outcomes of the snail shell-augmented solar still basin (SSSS) are compared with those of a conventional solar still (CSS). The utilization of snail shells proved to facilitate the reduction of saline water and enhance its temperature, thereby improving the productivity of the SSSS.

Ni(II) and Pd(II) complexes of a new redox-active pentadentate azo-appended 2-aminophenol ligand: Pd(II)-assisted intraligand cyclization forms a phenoxazinyl ring.

Square planar complexes of Ni(II) and Pd(II) of a new redox-active pentadentate azo-appended 2-aminophenol ligand (HL = ,'-bis(2-hydroxy-3,5-di--butylphenyl)-2,2'-diamino--azobenzene) in three accessible redox levels [amidophenolate(2-), semiquinonate(1-) π radical, and quinone(0)] were synthesized. The coordinated HL(3-) ligand provides four donor sites [two N(iminophenolates), an N'(azo), and an O(phenolate)], while the phenolic OH group remains free in the three complexes. Cyclic voltammetry on complex [Ni(L)] 1 and its corresponding Pd(II) analogue [Pd(L)] 2 in CHCl displayed three redox responses (two oxidative at = 0.

Solvent-Directed Bioactive Supramolecular Zinc(II)-Metallogels: Exploring Semiconducting Aptitudes of Fabricating p-n Junction and Schottky Devices.

α-Ketoglutaric acid-based supramolecular Zn(II) metallogels in ,'-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) solvent (i.e., Zn-α-Glu-DMF and Zn-α-Glu-DMSO) were successfully achieved.

Synthesis of Exfoliated Ni(OH) Nanosheets and AgNPs-Embedded Functionalized Polyindole-Based Trinary Hybrid Microspheres: A Z-Scheme Photocatalyst for the Sunlight-Driven Degradation of Organic Pollutants with Enhanced Antibacterial Efficacy.

Advancing a facile one-pot synthetic approach for the fabrication of a hybrid heterojunction photocatalyst remains a significant challenge in research pursuits. Herein, a microsphere-like trinary hybrid nanocomposite has been synthesized (NH/PIn/MAA/Ag). It comprises exfoliated single- and a few-layered Ni(OH) (NH nanosheets), mercaptoacetate-functionalized polyindole (PIn/MAA), and Ag nanoparticles (AgNPs) through an approach.

Insights into Allosteric Inhibition of the AcrB Efflux Pump: Role of Distinct Binding Pockets, Protomer Preferences, and Crosstalk Disruption.

AcrB, a key component in bacterial efflux processes, exhibits distinct binding pockets that influence inhibitor interactions. In addition to the well-known distal binding pocket within the periplasmic domain, a noteworthy pocket amidst the transmembrane (TM) helices serves as an alternate binding site for inhibitors. The bacterial efflux mechanism involves a pivotal functional rotation of the TM protein, inducing conformational changes in each protomer and propelling drugs toward the outer membrane domain.

Spin Inertia and Auto-Oscillations in Ferromagnets.

Recent experimental confirmation of spin inertia in ferromagnets positions this well-developed material class as a prime candidate for THz frequency applications. Spin-torque driven critical spin dynamics, such as auto-oscillations, play the central role in many spin-based technologies. Yet, the pressing question on spin inertia's effect on spin-torque driven dynamics in ferromagnets has remained unexplored.

Elucidating the Molecular Basis of 14-3-3 Interaction with α-Synuclein: Insights from Molecular Dynamics Simulations and the Design of a Novel Protein-Protein Interaction Inhibitor.

Parkinson's disease is a widespread age-related neurodegenerative disorder characterized by the loss of dopaminergic neurons in the midbrain along with the appearance of protein aggregates, termed as "Lewy bodies" in the surviving neuronal cells. The components of Lewy bodies include proteins such as α-synuclein, 14-3-3, Parkin, and LRRK2, along with other cellular organelles, which, in their native state, perform a plethora of vital biological functions within the human biome. Formation of these aggregates renders these components inactive, thereby interfering with homeostasis.

Exploring transmembrane allostery in the MexB: DB08385 variant as a promising inhibitor-like candidate against antibiotic resistance: a computational study.

, a formidable pathogen renowned for its antimicrobial resistance, poses a significant threat to immunocompromised individuals. In this regard, the MexAB-OprM efflux pump acts as a pivotal line of defense by extruding antimicrobials from bacterial cells. The inner membrane homotrimeric protein MexB captures antibiotics and translocates them into the outer membrane OprM channel protein connected through the MexA adaptor protein.

Decoding Inhibitor Egression from Wild-Type and G2019S Mutant LRRK2 Kinase: Insights into Unbinding Mechanisms for Precision Drug Design in Parkinson's Disease.

Leucine-rich repeat kinase 2 (LRRK2) remains a viable target for drug development since the discovery of the association of its mutations with Parkinson's disease (PD). G2019S (in the kinase domain) is the most common mutation for LRRK2-based PD. Though various types of inhibitors have been developed for the kinase domain to reduce the effect of the mutation, understanding the working of these inhibitors at the molecular level is still ongoing.

Modulation of fluorescence and phosphorescence of organoboron compounds from ortho-substituted phenolic Schiff bases by structural modification.

Light emission from organoboron compounds of Schiff bases is found to depend strongly on their chemical structure. Two of these compounds (OB1 and OB2), which contain a benzene ring between the Schiff base moieties, exhibit weak fluorescence in methanol, with marked viscosity dependence. Fluorescence lifetimes of these compounds are in picosecond timescale, as determined by femtosecond optical gating (FOG).

Elucidating Daptomycin's Antibacterial Efficacy: Insights into the Tripartite Complex with Lipid II and Phospholipids in Bacterial Septum Membrane.

This study elucidated the mechanism of formation of a tripartite complex containing daptomycin (Dap), lipid II, and phospholipid phosphatidylglycerol in the bacterial septum membrane, which was previously reported as the cause of the antibacterial action of Dap against gram-positive bacteria via molecular dynamics and enhanced sampling methods. Others have suggested that this transient complex ushers in the inhibition of cell wall synthesis by obstructing the downstream polymerization and cross-linking processes involving lipid II, which is absent in the presence of cardiolipin lipid in the membrane. In this work, we observed that the complex was stabilized by Ca-mediated electrostatic interactions between Dap and lipid head groups, hydrophobic interaction, hydrogen bonds, and salt bridges between the lipopeptide and lipids and was associated with Dap concentration-dependent membrane depolarization, thinning of the bilayer, and increased lipid tail disorder.

Phenoxazinyl Zn(II) diradical complex formed redox-driven cyclization of a 2-aminophenol-based NO ligand. Isolation of the modified N ligand radical and its Ni(II) complex.

Aerobic reaction between the pyridine-2-carboxamide-2-aminophenol NO ligand (HL) and Zn(ClO)·6HO in CHCN affords an N phenoxazinylate coordinated Zn(II) complex; its diradical electronic structure [Zn{(L*)˙}] has been elucidated from redox, spectroscopic (UV-VIS and EPR), and magnetic measurements and DFT calculations. Isolation and characterization of the metal-assisted redox-driven modified N ligand as a radical cation (HL*)˙ and its Ni(II)-diradical complex [Ni{(L*)˙}] have also been achieved.

A computational strategy for estimation of mean using optimal imputation in presence of missing observation.

In this study, we suggest an optimal imputation strategy for the elevated estimation of the population mean of the primary variable utilizing the known auxiliary parameters for the missing observations. Under this strategy, we suggest a new modified Searls type estimator, and we study its sampling properties, mainly bias and mean squared error (MSE), for an approximation of order one. The introduced estimator is compared theoretically with the estimators of population mean in competition under the imputation method.

Beneficiation of Low-Grade Hematite Iron Ore Fines by Magnetizing Roasting and Magnetic Separation.

Present investigation includes the magnetizing roasting of low-grade iron ore fines followed by grinding and beneficiation using magnetic separation. The hematite iron ore used in the investigation contains 53.17% T Fe, 10.