Academic Articles & Research Papers

On the Structure of Oxygen Deficient Amorphous Oxide Films

Abstract Understanding defects in amorphous oxide films and heterostructures is vital to improving performance of microelectronic devices, thin‐film transistors, and electrocatalysis. However, to what extent the structure and properties of ...

Molecular Interactions at Asperity Contacts Under Boundary Lubrication

Boundary lubrication plays a crucial role in determining the service performance and operational lifespan of mechanical components. However, continuum mechanics models and experimental studies are unable to elucidate the dynamic evolution o...

Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid

Kaempferol is a ubiquitous flavonoid, found in various plants having a wide range of known pharmacological activities, including antioxidant, antiinflammatory, anticancer, antiallergic, antidiabetic, neuroprotective, cardioprotective and an...

Structural Insights into the Stability of the Human STAT1-Nipah Virus V Protein Complex from Molecular Dynamics Simulations.

Molecular dynamics simulations and fluorescence spectroscopy suggest reduced tryptophan-to-heme energy transfer facilitates lignin degradation in ClassII peroxidases.

Large-scale screening of high-entropy materials for superionic solid electrolytes

Abstract Solid electrolytes have emerged as a promising alternative to conventional liquid electrolytes that have posed safety concerns. However, the relatively low ionic conductivity of solid electrolytes is one of the challenges for their...

Immunoinformatics and Reverse Vaccinology Approach for the Identification of Potential Vaccine Candidates against <i>Vandammella animalimors</i>

Vandammella animalimorsus is a Gram-negative and non-motile bacterium typically transmitted to humans through direct contact with the saliva of infected animals, primarily through biting, scratches, or licks on fractured skin. The absence o...

Dynamic Assembly of Microgels and Polymers at Non‐Aqueous Liquid/Liquid Interfaces

Abstract Particle assembly at liquid–liquid interfaces presents a promising bottom‐up strategy for creating supramolecular materials with advanced functionalities. However, the significantly lower interfacial tension observed in immiscible ...

In silico design of a triple-negative breast cancer vaccine by targeting cancer testis antigens

Introduction: Triple-negative breast cancer (TNBC) is an important subtype of breast cancer, which occurs in the absence of estrogen, progesterone and HER-2 receptors. According to the recent studies, TNBC may be a cancer testis antigen (CT...

Evaluation of resistance modulation in MDR Pseudomonas aeruginosa and Klebsiella pneumoniae using peppermint oil nanoemulsion: integrating antibacterial assays and molecular modeling

IntroductionMultidrug-resistant urinary tract pathogens, primarily Klebsiella pneumoniae and Pseudomonas aeruginosa, represent a significant and growing public health challenge. The overuse of antibiotics has accelerated the development of ...

Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics

Many interesting rare events in molecular systems, like ligand association, protein folding or conformational changes, occur on timescales that often are not accessible by direct numerical simulation. Therefore, rare event approximation app...

Evaluating the Effects of Molecular Dynamic And Docking of Abemaciclib, Hymenialdisine, and Indirubin on CDK-2 Inhibition by Simulation Study

Background & objectives: Cyclin-dependent kinase 2 (CDK-2) is a serine/threonine protein kinase with regulatory activity in the cell cycle. Inhibitors of this protein are the treatment of choice for a variety of cancers by stopping the cell...

Investigating the Design of ssPalmO-Derived Lipid Nanoparticles for mRNA Delivery Applications Using Molecular Dynamics Simulations

Polymer brush in articular cartilage lubrication: Nanoscale modelling and simulation

Human knee joints move smoothly under high load conditions due to articular cartilage and synovial fluid. Much attention is paid to the role of proteoglycans. It is suggested that a part of proteoglycan forms aggregate on the cartilage surf...

Multi-Cohort Transcriptomics Combined with Mendelian Randomization Identifies PPARGC1A, NAAA and GIPC2 as NLRP3 Inflammasome-Related Key Genes in Ulcerative Colitis

Jian Cheng, Yangfeng Huang Department of Traditional Chinese Medicine, Sichuan Provincial People’s Hospital, School of Medicine,University of Electronic Science and Technology of China, Chengdu, Sichuan, People’s Republic of ChinaCorrespond...

Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Abstract Interactions between dislocations and grain boundaries play a major role in controlling the strength and ductility of structural materials. Experimentally, assessing and probing geometric and stress-based criteria at the local leve...

Phosphopeptide binding to the N-SH2 domain of tyrosine phosphatase SHP2 correlates with the unzipping of its central β-sheet

SHP2 is a tyrosine phosphatase that plays a regulatory role in multiple intracellular signaling cascades and is known to be oncogenic in certain contexts. In the absence of effectors, SHP2 adopts an autoinhibited conformation with its N-SH2...

Molecular Dynamics and In Vitro Studies Elucidating the Tunable Features of Reconfigurable Nanodiscs for Guiding the Optimal Design of Curcumin Formulation

In this study, we advance our exploration of Apolipoprotein A-I (apoA-I) peptide analogs (APAs) for their application in nanodisc (ND) assembly, focusing on the dynamic conformational characteristics and the potential for drug delivery. We ...

Developing a Framework for Using Molecular Dynamics in Additive Manufacturing Process Modelling

Additive Manufacturing (AM), or else Smart Manufacturing, has been an intrinsic concept in Industry 4.0, offering flexibility and material efficiency. Certain limitations prevent AM from being used in the industrial setting extensively, des...

Effective analysis of neurotoxicity and mechanisms of dioctyl terephthalate using network toxicology

ObjectiveDioctyl terephthalate (DOTP), a widely used plasticizer in food packaging and environmental materials, has raised concerns regarding its potential impact on human health. This study aims to investigate the neurotoxicity-related mec...