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This study employs molecular dynamics (MD) simulations to systematically investigate the effects of the degree of polymerization (DP 10, 20, and 35) on the mechanical and tribological properties of nitrile butadiene rubb...

Abstract Computational efficiency and accuracy always conflict with each other in molecular dynamics (MD) simulations. How to enhance the computational efficiency and keep accuracy at the same time is concerned by each c...

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cholinergic dysfunction, making acetylcholinesterase (AChE) a key therapeutic target. Although Garcinia kola has been widely reported ...

Fluorinated ether-based electrolytes represent a promising avenue for improving lithium-ion battery performance and safety, yet the molecular mechanisms governing ion transport in these systems remain insufficiently unde...

In this study, the characteristics of phonon transport in single-crystal and nanograined zirconium diboride have been examined using the molecular dynamics method. In the case of single-crystal ZrB2 the anisotropy of the...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in...

The coalescence process of two nanoparticles to yield a core-shell structure is analyzed by a well-tempered metadynamics procedure. This methodology has been shown to be useful in understanding the present phenomenon in ...

Abstract Esophageal cancer (EC) is a malignant tumor characterized by high incidence and mortality, and its complex pathogenesis necessitates the development of effective therapeutic strategies. In this study, we investi...

Combustion of Al in F-containing oxidants possesses some attractive advantages on improving combustion efficiency; however, the mechanism therein has not been fully clarified yet. This study employs reactive molecular dy...

The stress-strain response of pristine monolayer graphene under uniaxial loading/unloading over a more extensive size range (100 nm×100 nm) is studied by molecular dynamics simulations, which proves that graphene is p...

We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical...

ABSTRACT Background and Aims Among Paramyxoviruses (PMVs), measles virus (MeV) and human parainfluenza virus (HPIV) are major contributors to respiratory tract infections worldwide. Despite recurrent outbreaks of MeV and...

Yuan Cui,1,2 Jingyi Hu,1 Yanan Li,1 Yiheng Tong,1 Hong Shen1 1Department of Gastroenterology, Jiangsu Province Hospital of Chinese Medicine, Affiliated Hospital of Nanjing University of Chinese Medicine, Nanjing, 210001,...

ABSTRACT Carbapenem resistance mediated by blaNDM-encoded metallo-beta-lactamases is often linked to ISAba125, an insertion sequence from the IS30 family, which is widely distributed among critical and high-priority bact...

Molecular dynamics simulations are used to study the dynamics of a single Al nanosphere (singlet) colliding with an aggregate of two Al nanospheres (doublet) with initial Ⅰ-shaped configuration. Depending on the initia...

A robust, simple and fast procedure for the calculation of uncertainties in static relative permittivity (ε s ) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded statist...

Abstract This study reports the green biosynthesis of bioactive selenium nanoparticles using Catharanthus roseus extract as a reducing and stabilizing agent. Liquid chromatography–electrospray ionization tandem mass sp...

"En este trabajo se busca desarrollar una aplicación web interactiva y personalizada que permita analizar resultados generados mediante simulaciones de dinámica molecular. Con esta herramienta se pretende analizar las ...

En este trabajo se busca desarrollar una aplicación web interactiva y personalizada que permita analizar resultados generados mediante simulaciones de dinámica molecular. Con esta herramienta se pretende analizar las p...

We have applied the short-time dynamics method to the gas-liquid transition to detect the supercooled gas instability (gas spinodal) and the superheated liquid instability (liquid spinodal). Using Monte Carlo simulation,...

Tripartite motif (TRIM)7 is an E3 ubiquitin ligase that was first identified through its interaction with glycogenin-1 (GN1), the autoglucosyltransferase that initiates glycogen biosynthesis. A growing body of evidence i...

Superionic conductors (SICs) exhibit liquidlike ionic diffusivities while maintaining a periodic crystalline lattice, making them promising candidates for applications in fuel cells, solid-state electrolytes, and thermoe...

A novel full-atom multiscale method, combining different computational approaches and aimed to describe diffusion of multiple ions in anion exchange membranes (AEM), is presented. The method is used to evaluate diffusion...