PACKMOL-GUI: An All-In-One VMD Interface for Efficient Molecular Packing.

PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its tremendous advantages have been impeded by the longstanding lack of a robust open-source graphical user interface (GUI) that integrates parameter settings with the visualization of molecular and geometric constraints. To address this limitation, we have developed PACKMOL-GUI, a VMD plugin that leverages the dynamic extensibility of the Tcl/Tk toolkit.

Curing simulation and data-driven curing curve prediction of thermoset composites.

Molding has been widely used to manufacture thermoset composite structures in the aerospace and automotive industries owing to its efficiency in reducing the number of parts and the manufacturing cost. For such molded composite parts, the degree-of-cure curve is generally used to evaluate the solidification of the resin. Nevertheless, in simulation of cure is not the cure model itself, but rather knowing the initial conditions such as fiber volume fraction, initial curing degree, convective boundary conditions etc.

Study repair function of mucin-2 on the tight junction protein of uterine epithelial cells under bacterial endotoxins.

To analysis repair function of mucin-2(MUC2) and glycoprotein particles on the tight junction protein of uterus under bacterial endotoxins. In this experiment, we showed that the thicker mucus layer of the uterus is used to prevent the translocation of endotoxin at 21d postdelivery. When endotoxin acts on the uterus to thin its mucous layer, the cells in the lamina propria of the uterus secrete a large number of glycoprotein particles at 27d postdelivery.

Isosilybin A exhibits anti-inflammatory properties in rosacea by inhibiting MAPK pathway and M1 macrophage polarization.

Rosacea is a chronic inflammatory skin disease, which is prone to flares and requires continuous management and treatment. However, long-term use of drugs can lead to additional adverse drug reactions. Based on the comorbid relationship between rosacea and Parkinson's disease, bioinformatics and network pharmacology analysis were used to identify a safer drug for rosacea.

Tunable hybridized plasmons-phonons in a graphene/mica-nanofilm heterostructure.

Graphene plasmons exhibit significant potential across diverse fields, including optoelectronics, metamaterials, and biosensing. However, the exposure of all surface atoms in graphene makes it susceptible to surrounding interference, including losses stemming from charged impurity scattering, the dielectric environment, and the substrate roughness. Thus, designing a dielectric environment with a long lifetime and tunability is essential.

Effect of ultrafine grinding on the structure and physical properties of pregelatinized rice starch.

This study used a combination method of ultrafine grinding and pregelatinization to modify rice starch (RS) to delay its retrogradation and provide a rationale for prolonging rice product shelf life. The structure and physicochemical properties of the pregelatinized ultrafine grinding rice starch (PURS) were compared with those of RS, ultrafine grinding rice starch (URS), and pregelatinized rice starch (PRS). The microstructure, molecular weight, branched starch length distribution, short-range order, crystal structure, and physical properties of RS, URS, PRS, and PURS were analyzed, respectively.

α-Lipoic acid treatment regulates enzymatic browning and nutritional quality of fresh-cut pear fruit by affecting phenolic and carbohydrate metabolism.

Fresh-cut pear fruit is greatly impacted by enzymatic browning, and maintaining quality remains a challenge. This study examined the impact of exogenous α-lipoic acid (α-LA) treatment on enzymatic browning and nutritional quality of fresh-cut pears. Results revealed that 0.

Nomogram based on immune-inflammatory indicators and age-adjusted charlson comorbidity index score to predict prognosis of postoperative parotid gland carcinoma patients.

Background: Parotid gland carcinoma (PGC) is a rare malignant tumor. The purpose of this study was to investigate the role of immune-inflammatory-nutrition indicators and age-adjusted Charlson comorbidity index score (ACCI) of PGC and develop the nomogram model for predicting prognosis.

Method: All patients diagnosed with PGC in two tertiary hospitals, treated with surgical resection, from March 2012 to June 2018 were obtained.

Autologous Platelet-Rich Gel Accelerates Diabetic Wound Healing Through Inhibition of Ferritinophagy.

The objective was to examine the efficacy of autologous platelet-rich gel (APG) in treating diabetic wound and investigate the association between APG and ferritinophagy. A total of 32 patients with diabetic foot (DF) and Wagner grade 1 to 2 were included. Within the APG group, individuals with DF received weekly APG treatment.

Treatment patterns and survival outcomes in patients with non-metastatic early-onset pancreatic cancer.

Background: The incidence of patients with early-onset pancreatic cancer (EOPC; age ≤ 50 years at diagnosis) is on the rise, placing a heavy burden on individuals, families, and society. The role of combination therapy including surgery, radiotherapy, and chemotherapy in non-metastatic EOPC is not well-defined.

Aim: To investigate the treatment patterns and survival outcomes in patients with non-metastatic EOPC.

Bioinformatics-based dynamics of cuproptosis -related indicators in experimental silicosis.

Pneumoconiosis is one of the most serious occupational diseases worldwide. Silicosis due to prolonged inhalation of free silica dust during occupational activities is one of the main types. Cuproptosis is a newly discovered mode of programmed cell death characterized by the accumulation of free copper in the cell, which ultimately leads to cell death.

Sex differences in symptom network structure of depression, anxiety, and self-efficacy among people with diabetes: a network analysis.

Aims: The present study aims to explore the relations between symptoms of depression and anxiety and self-efficacy among people with diabetes. At the same time, we also examined the sex difference between network structures.

Methods: This study recruited 413 participants with diabetes, and they completed Generalized Anxiety Disorder Scale (GAD-7), Patient Health Questionnaire (PHQ-9), and the Self-efficacy for Diabetes (SED).

Compensating losses in polariton propagation with synthesized complex frequency excitation.

Surface plasmon polaritons and phonon polaritons offer a means of surpassing the diffraction limit of conventional optics and facilitate efficient energy storage, local field enhancement and highsensitivity sensing, benefiting from their subwavelength confinement of light. Unfortunately, losses severely limit the propagation decay length, thus restricting the practical use of polaritons. While optimizing the fabrication technique can help circumvent the scattering loss of imperfect structures, the intrinsic absorption channel leading to heat production cannot be eliminated.

Mechanism Underlying the Regulation of Mucin Secretion in the Uterus during Pregnancy.

The function of endometrial epithelial cells is to secrete various substances that are rich in growth factors and nutrients. These substances support both embryo implantation and its subsequent development into a fetus. A vast number of mucins are expressed in endometrial epithelial cells, and they play an important role in regulating the processes of embryo implantation, pregnancy, and parturition.

Mannan oligosaccharides selenium ameliorates intestinal mucosal barrier, and regulate intestinal microbiota to prevent Enterotoxigenic Escherichia coli -induced diarrhea in weaned piglets.

Enterotoxigenic Escherichia coli (ETEC) is a common diarrheal pathogen in humans and animals. To prevent and treat ETEC induced diarrhea, we synthesized mannan oligosaccharide selenium (MOSS) and studied its beneficial effect on ETEC-induced diarrhea. A total of 32 healthy weaned piglets (6.

l-Lactic Acid Production via Sustainable Neutralizer-Free Route by Engineering Acid-Tolerant Yeast .

l-Lactic acid (l-LA) is a platform chemical obtained via microbial fermentation at a near-neutral pH value. Large amounts of neutralizers are required during this process, which increases the production costs in downstream processing as well as environmental burden. To address this challenge, an acid-tolerant yeast E1 was isolated and metabolically engineered to produce l-LA without neutralizers.

Integrating whole-genome sequencing and transcriptomic findings in the diagnosis and management of Coffin-Siris syndrome.

Introduction: Although the whole-exome sequencing (WES) approach has been widely used in clinic, many rare diseases with syndromic and nonsyndromic neurological manifestations remain undiagnosed. Coffin-Siris syndrome (CSS) is a rare autosomal dominant genetic disease characterized by neurodevelopmental delay. A suspected diagnosis can be made based on the typical CSS clinical features; however, molecular genetic testing is necessary for a confirmed diagnosis.

Mitochondrial folate pathway regulates myofibroblast differentiation and silica-induced pulmonary fibrosis.

Background: Silica-induced pulmonary fibrosis (silicosis) is a diffuse interstitial fibrotic disease characterized by the massive deposition of extracellular matrix in lung tissue. Fibroblast to myofibroblast differentiation is crucial for the disease progression. Inhibiting myofibroblast differentiation may be an effective way for pulmonary fibrosis treatment.

Survival Outcomes and Failure Patterns in Patients with Inoperable Non-Metastatic Pancreatic Cancer Treated with Definitive Radiotherapy.

This study investigated the long-term results, failure patterns, and prognostic factors of patients with initially inoperable non-metastatic pancreatic cancer (PC) receiving definitive radiotherapy (RT). Between January 2016 and December 2020, a total of 168 non-metastatic PC patients, who were surgically unresectable or medically inoperable, were enrolled to receive definitive RT, with or without chemotherapy. Overall survival (OS) and progression-free survival (PFS) were evaluated using the Kaplan-Meier method with a log-rank test.

Sensitivity of endemic behaviour of COVID-19 under a multi-dose vaccination regime, to various biological parameters and control variables.

For an infectious disease such as COVID-19, we present a new four-stage vaccination model (unvaccinated, dose 1 + 2, booster, repeated boosters), which examines the impact of vaccination coverage, vaccination rate, generation interval, control reproduction number, vaccine efficacies and rates of waning immunity upon the dynamics of infection. We derive a single equation that allows computation of equilibrium prevalence and incidence of infection, given knowledge about these parameters and variable values. Based upon a 20-compartment model, we develop a numerical simulation of the associated differential equations.