High-confidence reconstruction for Laplace inversion in NMR based on uncertainty-informed deep learning.

Laplace-related techniques in nuclear magnetic resonance (NMR), including both standalone Laplace NMR and combined Laplace-Fourier NMR, provide detailed insights into molecular dynamics and spin interactions through the measurement of relaxation and diffusion parameters, offering complementary chemical resolution to Fourier NMR. Spectrum reconstruction with accurate diffusion coefficients or relaxation time is essential for the Laplace-related NMR experiments, but existing processing methods generally yield varying results because of the ill-posed nature of inverse Laplace transform, making it challenging to assess the accuracy and reliability of estimations without ideal references. To address this, we developed a deep learning-based method that not only recovers parameter distributions from exponential signals with improved accuracy but also provides an uncertainty estimation for each reconstruction result.

A Reactive Explicit Electron Force Field for Hydrocarbons.

The prevailing reactive force fields are typically based on the bond-order concept or other predefined chemical frameworks, along with implicit electronic treatments and the incorporation of intricate corrections, which severely limit their further development. Explicit electron force fields introduce electrons as particles into the force field, and their ability to model electronically excited systems as well as electronic response properties has been demonstrated, yet the description of ground-state reactions for complex systems remains challenging. This study introduces a new explicit electron force field (EeFF) for modeling hydrocarbon ground-state reactions.

Prognosis and postoperative surveillance of benign ovarian tumors in children: a single-center retrospective study.

Objective: To evaluate the prognosis of benign ovarian tumors and develop a postoperative surveillance strategy for children based on the findings.

Methods: The clinical data of children with benign ovarian tumors treated in the hospital from January 2014 to December 2021 were retrospectively analyzed.

Results: A total of 404 patients were included in this study, with an average age of 9.

Inhibition Effects and Mechanism Study of rAj-HRP30, a Recombinant Histidine-Rich Peptide from , on the Viability of Pancreatic Ductal Adenocarcinoma Cells Panc01 and Panc02.

rAj-HRP30 is a recombinant peptide derived from the wild-type rAj-HRP of through a gene-shortening mutation. It has a high histidine content (53.3% in its primary structure) and a molecular weight of 3.

Molecular interaction study of flavonols with human serum albumin by theoretical simulations.

The human serum albumin (HSA)-drug binding characteristic is directly related to the pharmacokinetic, pharmacodynamic profile and side effect properties of drug. Though much is known about the protein binding characteristics of flavonol, the influence of molecular structure of flavonol and dynamic behaviour of protein conformations have received little attention. Here, we studied the interactions of HSA with flavonols by using molecular docking, molecular dynamics simulations coupled with molecular mechanics- Poisson Boltzmann/generalized Born surface area (MM-PB/GBSA) method.

Correction: Single glucose molecule transport process revealed by force tracing and molecular dynamics simulations.

Correction for 'Single glucose molecule transport process revealed by force tracing and molecular dynamics simulations' by Yangang Pan , , 2018, , 517-524, https://doi.org/10.1039/C8NH00056E.

The Inhibitory Effect and Mechanism of the Histidine-Rich Peptide rAj-HRP from on Human Colon Cancer HCT116 Cells.

Colon cancer is a common and lethal malignancy, ranking second in global cancer-related mortality, highlighting the urgent need for novel targeted therapies. The sea cucumber () is a marine organism known for its medicinal properties. After conducting a bioinformatics analysis of the cDNA library of , we found and cloned a cDNA sequence encoding histidine-rich peptides, and the recombinant peptide was named rAj-HRP.

Dissection of genetic architecture for desirable traits in sugarcane by integrated transcriptomics and metabolomics.

Sugarcane is an important sugar and energy crop. Breeding varieties with high yield and sugar, strong stress tolerance, as well as beneficial for mechanized harvesting are the goal of sugarcane breeder. In the present study, transcriptomics and metabolomics were conducted to explore the molecular basis for outstanding performance of five elite varieties GT42, GT44, LC05-136, YZ08-1609, and YZ05-51, along with the cross-parent CP72-1210 compared to ROC22.

Two-Dimensional Laplace NMR Reconstruction through Deep Learning Enhancement.

Laplace NMR is a powerful tool for studying molecular dynamics and spin interactions, providing diffusion and relaxation information that complements Fourier NMR used for composition determination and structure elucidation. However, Laplace NMR demands sophisticated signal processing algorithms such as inverse Laplace transform (ILT). Due to the inherently ill-posed nature of ILT problems, it is generally challenging to perform satisfactory Laplace NMR processing and reconstruction, particularly for two-dimensional Laplace NMR.

Theory to practice: a success in breeding sugarcane variety YZ08-1609 known as the King of Sugar.

Sugarcane, a significant cash crop in tropical and subtropical regions, contributes to 80% of sugar production and 40% of bioethanol production in the world. It is a key sugar crop, accounting for 85% of sugar production in China. Developing new varieties with high yield, high sugar, and better stress resistance is crucial for the sustainable growth of sugar industry.

Preliminary exploration of animal models of congenital choledochal cysts.

Background: Various animal models have been used to explore the pathogenesis of choledochal cysts (CCs), but with little convincing results. Current surgical techniques can achieve satisfactory outcomes for treatment of CCs. Consequently, recent studies have focused more on clinical issues rather than basic research.

Clinical characteristics of choledochal cysts with intrahepatic bile duct dilatations: an observational study.

Purpose: Whether a dilated intrahepatic bile duct (IHBD) has any effect on the prognosis of choledochal cyst (CC) remains controversial. We aimed to summarize the clinical characteristics and prognosis of CC with IHBD dilatation.

Methods: One hundred ninety-two children diagnosed with CC were identified, including 127 without IHBD dilatation (group A) and 65 with IHBD dilatation (group B).

Sugarcane breeding: a fantastic past and promising future driven by technology and methods.

Sugarcane is the most important sugar and energy crop in the world. During sugarcane breeding, technology is the requirement and methods are the means. As we know, seed is the cornerstone of the development of the sugarcane industry.

Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.

In the era of global climate change, the increasingly severe head blight (FHB) and deoxynivalenol (DON) contamination have caused economic losses and brought food and feed safety concerns. Recently, an FHB resistance gene coding a glutathione-S transferase (GST) to degrade DON by opening the critical toxic epoxide moiety was identified and opened a new window for wheat breeding and DON detoxification. However, the poor stability of Fhb7 and the elusiveness of the catalytic mechanism hinder its practical application.

Robotic-Assisted and Laparoscopic Splenectomy in Children: A Single Center Comparative Study.

To explore the safety, efficacy, advantages, and disadvantages of robotic-assisted splenectomy (RS) in children by analyzing and comparing the clinical data of RS and laparoscopic splenectomy (LS). The clinical data of 35 children who underwent laparoscopic or RS or partial splenectomy from February 2010 to October 2022 were included. A retrospective analysis based on general information, clinical data, and prognosis were performed.

Robot-assisted resection of benign splenic tumors in children.

Purpose: Robotic surgery is becoming increasingly widely used in the field of pediatric surgery. The present study aimed to evaluate the safety and feasibility of robot-assisted resection of benign pediatric splenic tumors and to discuss the technical points.

Methods: A total of 32 patients who were diagnosed with benign splenic tumors and underwent minimally invasive surgery from January 2017 to September 2023 were included in the study.

Molecular basis for the catalytic mechanism of human neutral sphingomyelinases 1 (hSMPD2).

Enzymatic breakdown of sphingomyelin by sphingomyelinase (SMase) is the main source of the membrane lipids, ceramides, which are involved in many cellular physiological processes. However, the full-length structure of human neutral SMase has not been resolved; therefore, its catalytic mechanism remains unknown. Here, we resolve the structure of human full-length neutral SMase, sphingomyelinase 1 (SMPD2), which reveals that C-terminal transmembrane helices contribute to dimeric architecture of hSMPD2 and that D111 - K116 loop domain is essential for substrate hydrolysis.

Robot-assisted abdominal surgery in children less than 5 months of age: retrospective cohort study.

Background: Robot-assisted surgery is increasingly used in children. While robot-assisted surgery in children has been proved to be safe and feasible, use in infants is controversial. The purpose of this study was to present a study of robot-assisted abdominal surgery in children less than5 months of age.

Genome-wide DNase I-hypersensitive site assay reveals distinct genomic distributions and functional features of open chromatin in autopolyploid sugarcane.

The characterization of cis-regulatory DNA elements (CREs) is essential for deciphering the regulation of gene expression in eukaryotes. Although there have been endeavors to identify CREs in plants, the properties of CREs in polyploid genomes are still largely unknown. Here, we conducted the genome-wide identification of DNase I-hypersensitive sites (DHSs) in leaf and stem tissues of the auto-octoploid species Saccharum officinarum.