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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...

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space c...

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential mat...

Optical detection and spectroscopy of single molecules and single nanoparticles have been achieved at room temperature with the use of surface-enhanced Raman scattering. Individual silver colloidal nanoparticles were scr...

An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In this set, described as 4–31 G, each inner ...

Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functi...

To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development invol...

1,2,3-triazole represents a class of nitrogen-containing heterocyclics with a wide range of biological activity. The medicinal applications of 1,2,3-triazole derivatives, including antioxidant, antimicrobial, antiviral, ...

Context. Hot cores are signposts of the protostellar activity of dense cores in star-forming regions. W43-MM1 is a young region that is very rich in terms of high-mass star formation, which is highlighted by the presence...

Artemisia herba-alba Asso (A. herba-alba) (Asteraceae) is widely used in herbal medicine as it is a mine of natural molecules such as davanone, which is an interesting product on the international market. The present res...

It is shown that the anapolar interaction of the electrons of a molecule with an external uniform magnetic field B and a uniform curl C = × B′ determines different thermodynamic stabilization of the ground state for t...

The biodiversity and biotechnological potential of microbes from central Argentinean halophilic environments have been poorly explored. Salitral Negro and Colorada Grande salterns are neutral hypersaline basins exploded ...

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...

Nanoscale particles and structures hold promise in circular dichroism (CD) spectroscopy for overcoming the weakness of molecular CD signals. Significant effort have been made to characterize nanophotonic CD enhancement a...

Using single-shot velocity map imaging technique, explosion imaging of different ion species ejected from 50 nm SiO2 nanoparticles are obtained excitedly by strong near-infrared and ultraviolet femtosecond laser fields....

The chemical behavior of sulfur in the interstellar medium (ISM), particularly in the dense regions where stars form, is still far from being well understood. Questions such as which is the main sulfur reservoir in the I...

By reaction between stearic acid (SA) and a di-epoxidized oligomeric poly(ethylene glycol) under stoichiometric conditions, an amphiphilic β-hydroxyester (β-HE) bearing pendant alkyl chains was obtained with a typical ...

The microhydration of rock salt (NaCl) molecules was investigated theoretically by density‐functional theory and force field calculations and experimentally by high‐resolution Penning ionization electron spectroscopy...

ObjectiveTo develop an accurate and efficient binary classification model for predicting the binding capacity of endocrine-disrupting chemicals （EDCs） to the G protein-coupled estrogen receptor （GPER）.MethodsGPER...

Molecular plasmonics explores and exploits the molecule–plasmon interactions on metal nanostructures to harness light at the nanoscale for nanophotonic spectroscopy and devices. With the functional molecules ...

Apoptose e seus mecanismos reguladores são eventos fisiológicos cruciais para a manutenção da homeostase placentária, e o desequilíbrio desses processos pode comprometer a função placentária e, consequentemente,...

Tumor diseases pose an enormous health threat when they become malignant, as in the process of metastasis. Cancer metastasis has been extensively studied in the past, but attention has been focused primarily on the estab...