Constrained nuclear-electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces.

The nuclear-electronic orbital (NEO) method provides a powerful computational framework for incorporating nuclear quantum effects (NQE) in electronic structure calculations beyond the Born-Oppenheimer approximation. By incorporating additional constraints to the position operator on quantum particles like protons, the NEO method enables calculation of effective potential that accounts for NQE. In this work, we present a new constrained NEO (cNEO) formulation for density functional theory (cNEO-DFT) calculations in the context of extended periodic systems.

The NAT1-bHLH110-CER1/CER1L module regulates heat stress tolerance in rice.

Rice production is facing substantial threats from global warming associated with extreme temperatures. Here we report that modifying a heat stress-induced negative regulator, a negative regulator of thermotolerance 1 (NAT1), increases wax deposition and enhances thermotolerance in rice. We demonstrated that the C2H2 family transcription factor NAT1 directly inhibits bHLH110 expression, and bHLH110 directly promotes the expression of wax biosynthetic genes CER1/CER1L under heat stress conditions.

Belimumab versus telitacicept in sequential treatment after rituximab for refractory lupus nephritis: a real-world multicentre study.

Objective: Both belimumab and telitacicept are recognised blockers for B lymphocyte activation, both of which have been approved as add-on therapies for SLE in China. The aim of this study is to compare the efficacy of rituximab (RTX) followed by belimumab or telitacicept in a real-world cohort.

Methods: A total of 49 refractory lupus nephritis patients were enrolled from four independent centres, subsequently categorised into two treatment groups: belimumab group (n=35) and telitacicept group (n=14) based on their treatment following RTX.

Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT.

We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem.

Lagrangian formulation of nuclear-electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems.

We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory for extended periodic systems. In addition to a quantum dynamical treatment of electrons and selected protons, this approach allows for the classical movement of all other nuclei to be taken into account in simulations of condensed matter systems. Furthermore, we introduce a Lagrangian formulation for the traveling proton basis approach and propose new schemes to enhance its application for extended periodic systems.

Effects of Postharvest SO Treatment on Longan Aril Flavor and Glucosinolate Metabolites.

SO fumigation treatment (commonly known as sulfur treatment, ST) is a key method in the postharvest preservation of imported and exported fresh longan fruits, effectively reducing pericarp browning and enhancing color. Nonetheless, distinctive aromas, often referred to as "sulfur flavor", may develop in the aril during the extended preservation period. This study employed "Caopu" longan as the test material and patented SO-releasing paper (ZL201610227848.

Theory of moment propagation for quantum dynamics in single-particle description.

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.

First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems.

The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of such nuclear-electronic quantum dynamics requires not only the time-dependent treatment of nonequilibrium electron dynamics but also that of quantum protons. Quantum mechanical correlation between electrons and protons adds further complexity to such coupled dynamics.

Effects of κ-carrageenan gum on 3D printability and rheological properties of pork pastes.

The effects of κ-carrageenan gum (KG) on the 3D printability and rheological properties of pork pastes were investigated in this study. There were five groups with different levels of KG (0, 2, 4, 6, and 8 g/kg) named as KG-0, KG-2, KG-4, KG-6, and KG-8, respectively. The addition of KG increased the yield stress, viscosity, shear stress, recovery percentage, storage modulus, loss modulus, and initial and average flow forces (P < 0.

A Comprehensive Analysis of Physiologic and Hormone Basis for the Difference in Room-Temperature Storability between 'Shixia' and 'Luosanmu' Longan Fruits.

Although the effects of phytohormones (mainly salicylic acid) on the storability of longan fruit have been reported, the relationship between postharvest hormone variation and signal transduction and storability remains unexplored. The basis of physiology, biochemistry, hormone content and signalling for the storability difference at room-temperature between 'Shixia' and 'Luosanmu' longan fruit were examined. 'Luosanmu' longan exhibited faster pericarp browning, aril breakdown and rotting during storage.

Polypyrrole coated carbon nanotube aerogel composite phase change materials with enhanced thermal conductivity, high solar-/electro- thermal energy conversion and storage.

Phase change materials (PCMs) have been widely investigated as promising thermal management materials due to their high thermal storage capacity, satisfactory heat transfer rate and multi-responsive energy conversion and storage characteristics. In this work, a shape-stabilized solar-/electro- responsive thermal energy capture and storage system is proposed involving polypyrrole (PPy)-deposited carbon nanotubes (CNT) heterogeneous porous aerogel as a supporting matrix and the paraffin wax (PW) as a PCM. The composite PCMs obtained via integration of PW into aerogel supports present a relatively high thermal storage density of 160.

Improving the solubility of myofibrillar proteins in water by destroying and suppressing myosin molecular assembly via glycation.

Filamentous myosin is a self-assembling polymer that prevents myofibrillar proteins (MPs) from functioning in low ionic strength media. This study was aimed at investigating if glycation has the potential to improve the solubility of MPs in water. MPs were conjugated with monosaccharides, oligosaccharides, and polysaccharides under wet reaction conditions at 37 °C.

Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations.

The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the NEO method for periodic electronic structure calculations, particularly focused on multicomponent density functional theory (DFT). The NEO-DFT method is implemented in an all-electron electronic structure code, FHI-aims, using a combination of analytical and numerical integration techniques as well as a resolution of the identity scheme to enhance computational efficiency.

Purification and Characterization of the Protease from A2 Isolated from Harbin Dry Sausages.

The protease generated from Staphylococcus (S.) xylosus A2, which was isolated from Harbin dry sausages, was purified and characterized. The molecular weight of the purified protease was approximately 21.

Effect of the protease from Staphylococcus carnosus on the proteolysis, quality characteristics, and flavor development of Harbin dry sausage.

The effect of the addition of different levels of S. carnosus protease (0, 0.15, 0.

Interaction between protease from Staphylococcus epidermidis and pork myofibrillar protein: Flavor and molecular simulation.

This study investigated the influence of a protease from Staphylococcus (S.) epidermidis on the hydrolysis and flavor development in pork myofibrillar protein (MP). The surface hydrophobicity, fluorescence, Fourier transform infrared spectra, and atomic force microscopy analysis indicated that hydrolysis significantly changed surface hydrophobicity and secondary structure of MP (p < 0.

Effects of Modified Atmosphere Packaging with Various CO Concentrations on the Bacterial Community and Shelf-Life of Smoked Chicken Legs.

The effects of modified atmosphere packaging (MAP) with various CO concentrations on the bacterial community and shelf-life of smoked chicken legs during 25 d of storage at 4 °C were evaluated herein. Four treatments were stored in pallets (PAL) and MAP under 20% (M20), 60% (M60), and 100% (M100) CO, respectively. The results indicated that the MAP treatments provided the legs with higher redness and hardness and lower yellowness, luminance, and lipid oxidation, compared with the PAL treatment.

Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials.

Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob's ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric-isothermal ensemble.

Physiological, Morphological and Antioxidant Responses of R1 and R6 Isolated from Harbin Dry Sausages to Oxidative Stress.

As functional starter cultures and potential probiotics, the ability of lactic acid bacteria to resist oxidative stress is essential to maintain viability and functional properties. This study investigates the effects of HO at different concentrations (0, 1, 2, and 3 mM) on the physiological, morphological, and antioxidant properties of R1 and R6 isolated from Harbin dry sausages. The increase in HO concentration induced a significant increase in reactive oxygen species and a decrease in intracellular ATP levels ( < 0.

Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer.

We report a joint study using surface-specific sum-frequency vibrational spectroscopy and ab initio molecular dynamics simulations, respectively, on a pristine hydrophobic (sub)monolayer hexane-water interface, namely, the hexane/water interface with varied vapor pressures of hexane and different pHs in water. We show clear evidence that hexane on water revises the interfacial water structure in a way that stabilizes the hypercoordinated solvation structure and slows down the migration of hydroxide ion (OH^{-}) relative to that in bulk water. This mechanism effectively attracts the OH^{-} to the water-hydrophobic interface with respect to its counterion.

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations.

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl has been reinvestigated with state-of-the-art density functional theory.

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface.

Density functional theory-based molecular dynamics simulations are increasingly being used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density functional, critically affecting the outcome of the simulation, has remained arbitrary. Here, we assess the performance of various exchange-correlation (XC) functionals, based on the metrics relevant to sum-frequency generation spectroscopy.