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Materias / palabras clave: Computer science; Computer graphics (images); Scripting language; Visualization; Rendering (computer graphics); Molecular graphics; Programming language; Python (programming language); Graphics; Software; Computer graphi...

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...

Accelerated molecular dynamics and quantum conductance calculations are employed to shed light onto the electrochemical properties of the Au|1,8-octanedithiol|Au junction. Widely different contact geometries with varying...

This research aimed to explore the callogenesis, characterization, and antioxidant potential of Acacia nilotica callus and seed silver nanoparticles. The callus induction was accomplished using plant growth hormones. The...

UDP-glucose:glycoprotein glucosyltransferase (UGGT) flags misfolded glycoproteins for ER retention. We report crystal structures of full-length Chaetomium thermophilum UGGT (CtUGGT), two CtUGGT double-cysteine mutants, a...

Abstract Chronic wounds represent a longstanding clinical problem due to impaired angiogenesis due to insufficient activation of vascular endothelial growth factor receptor 2 (VEGFR2). In this investigation, we used comp...

Traditional rice varieties are known to exhibit anti-oxidant, anti-inflammatory, anti-diabetic, anti-cancer, and cardioprotective properties due to their nutritional profile and diverse phytochemical composition. The pre...

Abstract Theileriosis, a tick-borne disease caused by apicomplexan parasites of the genus Theileria, poses a major constraint to livestock productivity worldwide. Existing chemotherapeutics are increasingly limited by ho...

Thermal stability is one of the most important and fundamental properties of energetic molecules, and still suffers from many challenges in theoretical evaluation prior to experiment determination. This work introduces a...

Reactive oxygen species (ROS, ·OH, ·OOH, and O₂) are ubiquitous in urban environments and may significantly accelerate asphalt pavement aging, yet their interactions with asphalt components remain poorly understood. ...

Placing a material inside an optical cavity can enhance transport of excitation energy by hybridizing excitons with confined light modes into polaritons, which have a dispersion that provides these light–matter quasi-p...

Accurate melting point prediction for nitro-containing flexible organic molecules is critical for optimizing their performance in pharmaceuticals, energetic materials, and chemical processing. Using nine representative n...