Buscar recursos académicos

"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...

Abstract The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth-century experimental chemistry and has continued to serve as ...

Materias / palabras clave: Electronegativity; Density functional theory; Time-dependent density functional theory; Atom (system on chip); Functional theory; Orbital-free density functional theory; Molecule; Atoms in molecules; Density matrix; Comp...

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...

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...

The aqueous solubility of drugs/drug candidates (Sw) is one of the crucial physicochemical parameters in drug discovery studies and any computational method to predict the solubility is highly in demand in the pharmaceut...

Based on CO (2-1) observations obtained with the Swedish-ESO Submillimeter Telescope, the distribution of molecular material associated with the Wolf-Rayet ring nebula NGC 2359 has been determined. The angular resolution...

Cylin dependent kinases (CDKs) have emerged as novel mechanistic target due to their direct involvement in underlying genetic changes during the cancerous state. In order to identify the essential physiochemical paramete...

Propranolol-HCl (PPN-HCl) is a non selective β-adrenergic blocker widely used in therapeutics. Nevertheless, their physicochemical properties in aqueous media have not been adequately studied. In this context, by usin...

Examination of nature's favorite molecules reveals a striking preference for making carbon-heteroatom bonds over carbon-carbon bonds-surely no surprise given that carbon dioxide is nature's starting material and that mos...

The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and a...

We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharma...

Multilayer films of organic compounds on solid surfaces have been studied for more than 60 years because they allow fabrication of multicomposite molecular assemblies of tailored architecture. However, both the Langmuir-...

The Gene Expression Omnibus (GEO) project was initiated in response to the growing demand for a public repository for high-throughput gene expression data. GEO provides a flexible and open design that facilitates submiss...

BACKGROUND: Pulmonary endothelial injury is a critical process in the pathogenesis of acute lung injury (ALI) during sepsis. Heat shock protein A12B (HSPA12B) is mainly expressed in endothelial cells and protects against...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...