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The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism. [ABSTRACT FROM AUTHOR]

We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle wave functions as generally done in time-dependent density functional theory, we describe an approach for reducing the high computational cost of simulating the quantum dynamics. The equation of motion is given for the moments by deriving analytical expressions for the first-order and second-order time derivatives of the moments, and a numerical scheme is developed for performing quantum dynamics by expanding the moments in the Taylor series as done in classical molecular dynamics simulations. We propose a few numerical approaches using this theoretical formalism on a simple one-dimensional model system, for which an analytically exact solution can be derived. The application of the approaches to an anharmonic system is also discussed to illustrate their generality. We also discuss the use of an artificial neural network model to circumvent the numerical evaluation of the second-order time derivatives of the moments, as analogously done in the context of classical molecular dynamics simulations. [ABSTRACT FROM AUTHOR]

We give a perspective on simulating electronic excitation and dynamics using the real-time propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane-wave pseudopotential formulation. RT-TDDFT is implemented in various numerical formalisms in recent years, and its practical application often dictates the most appropriate implementation of the theory. We discuss recent developments and challenges, emphasizing numerical aspects of studying real systems. Several applications of RT-TDDFT simulation are discussed to highlight how the approach is used to study interesting electronic excitation and dynamics phenomena in recent years. [ABSTRACT FROM AUTHOR]

We expand the concept of natural transition orbitals in the context of real-time time-dependent density functional theory (RT-TDDFT) and show its application in practical calculations. Kohn–Sham single-particle wavefunctions are propagated in RT-TDDFT simulation, and physical properties remain invariant under their unitary transformation. In this work, we exploit this gauge freedom and expand the concept of natural transition orbitals, which is widely used in linear-response TDDFT, for obtaining a particle–hole description in RT-TDDFT simulation. While linear-response TDDFT is widely used to study electronic excitation, RT-TDDFT can be employed more generally to simulate non-equilibrium electron dynamics. Studying electron dynamics in terms of dynamic transitions of particle–hole pairs is, however, not straightforward in the RT-TDDFT simulation. By constructing natural transition orbitals through projecting time-dependent Kohn–Sham wave functions onto occupied/unoccupied eigenstate subspaces, we show that linear combinations of a pair of the resulting hole/particle orbitals form a new gauge, which we refer to as dynamical transition orbitals. We demonstrate the utility of this framework to analyze RT-TDDFT simulations of optical excitation and electronic stopping dynamics in the particle–hole description. [ABSTRACT FROM AUTHOR]

Chronic osteomyelitis is a painful and serious disease normally caused by infected surgical prostheses or infected fractures. Currently, antibiotic‐loaded cements are extensively used as the treatment in clinical practice. However, the quick emergence of antibiotic‐resistant bacteria has resulted in a formidable challenge in treating chronic osteomyelitis, such as the chronic osteomyelitis caused by methicillin‐resistant Staphylococcus aureus (MRSA). Aiming to address MRSA‐infected chronic osteomyelitis, an antibacterial peptide polymer doped polymethylmethacrylate bone cement pellets (PMMA@polymer) is prepared. The peptide polymer is designed as the synthetic mimic of host defense peptide and enables PMMA@polymer to have notable advantages, including complete release of antibacterial agent from PMMA, potent and robust activity against MRSA even after autoclave and enzymatic treatment, and low susceptibility to antibacterial resistance. PMMA@polymer showed potent in vitro activities against MRSA, superior in vivo therapeutic efficacy in a rabbit chronic osteomyelitis model, and low toxicity during the treatment. These advantages and the easy preparation of PMMA@polymer altogether suggest the great potential of PMMA@polymer as an effective treatment of MRSA‐infected chronic osteomyelitis. This study opens new avenues in developing antibacterial biomaterials for the treatment of chronic orthopedic infections, frequently caused by drug‐resistant bacteria. [ABSTRACT FROM AUTHOR]

Methamphetamine (MA) is spread worldwide and is a highly addictive psychostimulant that can induce neurodegeneration and cognitive disorder, which lacks effective treatments. We and other researchers have found that the crucial member of Hsp70 chaperone machinery, DnaJ, is liable to be co-aggregated with aberrant proteins, which has been confirmed a risk factor to promote neurodegeneration. In the current study, we demonstrated that tailing with a hyper-acidic fusion partner, tua2, human DnaJB1 could resist the formation of toxic mutant Tau aggregates both in prokaryote and eukaryote models. We found that aberrant Tau aggregates could deplete the antioxidant enzyme pool and disturb Hsp70 molecular chaperone system by co-aggregating with the principal members of these systems. Stability-enhanced DnaJB1-tua2 could stop the chain reaction of Tau aggregates as well as maintain redox balance and protein homeostasis. With an MA-induced cognitive disorder mouse model, we found that the cognitive disorder of MA mice was rescued and the overactivated inflammatory response was relieved by the expression of DnaJB1-tua2 in the hippocampus. Furthermore, the Tau neurofibrillary tangles and apoptotic neurons were diminished with the escorting of DnaJB1-tua2. These findings demonstrate that delivering DnaJB1-tua2 in hippocampus may have a therapeutic potential in the treatment of MA-induced cognitive disorder., Competing Interests: The authors declare no competing interests., (© 2023 The Author(s).)

As a chronic encephalopathy, drug addiction is responsible for millions of deaths per year around the world. The gut microbiome is a crucial component of the human microbiome. Through dynamic bidirectional communication along the 'gut-brain axis,' gut bacteria cooperate with their hosts to regulate the development and function of the immune, metabolic, and nervous systems. These processes may affect human health because some brain diseases are related to the composition of gut bacteria, and disruptions in microbial communities have been implicated in neurological disorders. We review the compositional and functional diversity of the gut microbiome in drug addiction. We discuss intricate and crucial connections between the gut microbiota and the brain involving multiple biological systems and possible contributions by the gut microbiota to neurological disorders. Finally, the treatment of probiotics and fecal transplantation was summarized. This was done to further understand the role of intestinal microecology in the pathogenesis of drug addiction and to explore new methods for the treatment of drug addiction., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

This study evaluated the effects of home bleaching agents on the surface roughness of composite restoratives. Two home bleaching gels (10% and 15% carbamide peroxide, Opalescence) and five different tooth-colored restorative materials from the same manufacturer (3M-ESPE) were selected. They included microfill (Filtek A110 [FO]), flowable (Filtek Flow [FF]), polyacid-acid modified (F2000 [FT]) and minifill (Z100 [ZO]; Filtek Z250 [ZT]) composites. Thirty-six specimens of each material were fabricated, randomly divided into three groups (n=12) and treated as follows: Group 1-Stored in distilled water, Group 2-Bleached with 10% carbamide peroxide (CP) eight hours/day; Group 3-Bleached with 15% CP eight hours/day. All treatment was conducted at 37 degrees C and fresh gel applied and rinsed off daily for eight weeks. For the bleached groups, the specimens were stored in distilled water at 37 degrees C during the hiatus periods. All the specimens were subjected to roughness testing (Ra) at weeks 0, 1, 2, 4, 6 and 8 using a profilometer. The results were analyzed using general linear model with Scheffe's post-hoc tests at significance level 0.05. The results showed that the effect of bleaching on surface roughness was material and time dependent. ZT was not affected by bleaching treatment, while FT was significantly roughened after one week of bleaching with 15% CP compared to the control group. FO, FF and ZO were not significantly roughened until eight weeks of bleaching. Repolishing or replacement of tooth-colored restorations may be required after bleaching procedures.