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Recently, in addition to exploring the application of new saturable absorber devices in fiber lasers, soliton dynamics has also become a focus of current research. In this article, we report an ultrashort pulse fiber las...

Aim of study: To evaluate the potential bactericidal activity of natural molecules against Paenibacillus larvae. Moreover, we investigated if molecules that exhibit antimicrobial activity were able to inhibit the proteol...

A protocol is developed to allow the accurate characterization of partition to lipid bilayers for solutes with low affinity, using isothermal titration calorimetry. The methodology proposed is suitable for studies using ...

Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solvi...

The clustering of small molecules implies the organization of a group of chemical structures into smaller subgroups with similar features. Clustering has important applications to sample chemical datasets or libraries in...

Abstract Generative deep learning models have demonstrated significant potential in designing drug-like molecules. However, medicinal chemistry typically requires generating analogues that combine structural similarity w...

In this work, we present calculations of the basins and electronic population at the relativistic level, with expressions derived from a totalLagrangian density associated with the modified Dirac Hamiltonian [Zapata-Esco...

Bacteria of the genus Bradyrhizobium are able to establish a symbiotic relationship with peanut (Arachis hypogaea) root cells and to fix atmospheric nitrogen by converting it to nitrogenous compounds. Quorum sensing (QS)...

Glyphosate-based herbicides (GBH) are the most widely used herbicides worldwide. Epidemiological studies have suggested that maternal exposure to GBH is associated with reduced fertility and shortened gestational length....

Multiple Sclerosis (MS) is a chronic neuroinflammatory autoimmune characterized by inflammation-induced lesion formation after immune cell infiltration into the central nervous system. T cells play an intriguing role in...

Semiconductor nanowires can enhance the signal of fluorescent molecules, thus significantly improving the limits of fluorescence detection in optical biosensing. In this work, we explore how the sensitivity can further b...

Abstract The cyclic five-membered disulfide 1,2-dithiolane, known for its moderate reactivity and ease of preparation, holds significant promise as a recognition unit in probe design and drug development. However, potent...

Surface-enhanced Raman scattering (SERS), owing to its high sensitivity based on localized surface plasmon resonance of nanostructured metals, is recently attracting much attention to be used for biotechnology, such as c...

We utilize few-level model systems to analyze the polarization and phase properties of below-threshold harmonics generated from aligned molecules. In a two-level system, we find that the phase of emitted harmonics underg...

The on-demand manipulation of triplet states in closed-shell single molecules is still out of reach due to a lack of information about the energy of those triplet states. Yet, the access to triplet states would open up a...

The Raman spectra of monosilicic, disilicic acid molecules, tetra- and pentasilicic acid molecules with cyclic structure, cage-like okta- and dekasilicic asid molecules, and of fullerene-like molecule (SiO<sub>2&lt...

More and more chemical substances become an object of chemical research. This list include molecules formed and/or existing under extreme conditions (unusual pressures, irradiations, encapsulation etc.). Molecules with s...

The strong coupling of molecules with surface plasmons results in hybrid states which are part molecule, part surface-bound light. Since molecular resonances may acquire the spatial coherence of plasmons, which have mm-s...

Two-dimensional (2D) heterostructures integrated into nanophotonic cavities have emerged as a promising approach towards novel photonic and opto-electronic devices. However, the thickness of the 2D heterostructure has a ...

"We provide a direct quantitative comparison of molecular transport of three similarly sized but chemically different fluorescent indicators of membrane permeabilization — two cationic molecules (YO-PRO-1 and propidium...

Materias / palabras clave: Density functional theory; Atoms in molecules; Physics; Molecule; Statistical physics; Quantum mechanics

Detection of the sentinel lymph node has become a mainstay of certain surgical interventions for cancer. In this sense, physiological and biochemical properties of the molecules employed for early detection of such metas...

Abstract: We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecule...

A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast convergent three-dimensional numerical integrati...