The tilting motion of the central core reveals the transport mechanism of the sarco/endoplasmic reticulum Ca-ATPase.

The sarco/endoplasmic reticulum Ca-ATPase (SERCA) transports two Ca ions per ATP hydrolyzed from the cytoplasm to the lumen. However, how the ATP hydrolysis remotely drives the Ca transport is unclear. In the SERCA1a crystal structures, the ATP hydrolysis is accompanied by the notably increasing tilting angle of the central core (CC) and the Ca transport, and the CC tilting angle dramatically decreases in the E2 to E1 transition.

Treatment of nitrogen and phosphorus from sewage tailwater in paddy rice wetlands: concept and environmental benefits.

Domestic sewage tailwater (DSTW) reuse for crop irrigation is considered a promising practice to reduce water demand, mitigate water pollution, and substitute chemical fertilization. The level of the above environmental benefits of this water reuse strategy, especially when applied to paddy wetlands, remains unclear. In this study, soil column experiments were conducted to investigate the nitrogen and phosphorus fate in paddy wetlands subjected to different tailwater irrigation and drainage strategies, specifically, (i) TW1 and TW2 for regular or enhanced irrigation-drainage without N fertilization, (ii) TW3 and TW4 for regular irrigation with base or tillering N fertilizer, (iii) conventional fertilization N210, and (iv) no-fertilization controls N0.

Pharmacophore Oriented MP2 Characterization of Charge Distribution for Anti-SARS-CoV-2 Inhibitor Nirmatrelvir.

Quantum mechanical second order Møller-Plesset (MP2) perturbation theory and density functional theory (DFT) Becke, 3-parameter, Lee-Yang-Parr (B3LYP) and Minnesota 2006 local functional (M06L) calculations were performed to optimize structure of nirmatrelvir and compute the Merz-Kollman electrostatic potential (MK ESP), natural population analysis (NPA), Hirshfeld, charge model 5 (CM5), and mulliken partial charges. The mulliken partial charge distribution of nirmatrelvir exhibits a poor correlation with the MK ESP charges in MP2, B3LYP, and M06L calculations respectively. The NPA, Hirshfeld, and CM5 partial charge scheme of nirmatrelvir indicate a reasonable correlation with MK ESP charge assignments in B3LYP and M06L calculations.

QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin.

Intermolecular interaction between key residue N501 of the epitope on SARS-CoV-2 RBD and screening antibody B38 was studied using the QM/MM and QM approach. The QM/MM optimized geometry shows that angle X-H---Y is 165° for O-H---O between mAb light chain S30 and RBD N501. High level MP2 calculations indicated the interaction between RBD N501 and S30 of B38 Fab light chain provide a relatively strong attractive force of - 3.

New cofactors and inhibitors for a DNA-cleaving DNAzyme: superoxide anion and hydrogen peroxide mediated an oxidative cleavage process.

Herein, we investigated the effects of new cofactors and inhibitors on an oxidative cleavage of DNA catalysis, known as a pistol-like DNAzyme (PLDz), to discuss its catalytic mechanism. PLDz performed its catalytic activity in the presence of ascorbic acid (AA), in which Cu promoted, whereas Fe significantly inhibited the catalytic function. Since Fe/AA-generated hydroxyl radicals are efficient on DNA damage, implying that oxidative cleavage of PLDz had no relation with hydroxyl radical.

Probiotic applications of two dominant gut Bacillus strains with antagonistic activity improved the growth performance and immune responses of grouper Epinephelus coioides.

The effect of dietary administration of Bacillus pumilus and Bacillus clausii, the dominant bacteria with antagonistic activity in the gut of fast growing fish, on the growth performance and immune responses of grouper Epinephelus coioides were assessed. The fish were fed for 60 days with three different diets: control (without probiotics), diet T1 supplemented with 1.0x10(8) cells g(-1) B.