2120 results about "Computational chemistry" patented technology

The present invention provides compositions (small molecules, oligomers and polymers) that can be used to modify charge transport across a nanocrystal surface or within a nanocrystal-containing matrix, as well as methods for making and using the novel compositions.

A memory using a mixed valence conductive oxides. The memory includes a mixed valence conductive oxide that is less conductive in its oxygen deficient state and a mixed electronic ionic conductor that is an electrolyte to oxygen and promotes an electric field effective to cause oxygen ionic motion.

The present invention provides a water-soluble luminescent quantum dot, a biomolecular conjugate thereof and a composition comprising such a quantum dot or conjugate. Additionally, the present invention provides a method of obtaining a luminescent quantum dot, a method of making a biomolecular conjugate thereof, and methods of using a biomolecular conjugate for ultrasensitive nonisotopic detection in vitro and in vivo.

The present invention provides methods for the identification of target molecules that bind to ligands, particularly microRNA ligands and mimics thereof and / or microRNA target molecules and mimics thereof, with as little as millimolar (mM) affinity using mass spectrometry. The methods may be used to determine the mode of binding interaction between two or more of these target molecules to the ligand as well as their relative affinities. Also provided are methods for designing compounds having greater affinity to a ligand by identifying two or more target molecules using mass spectrometry methods of the invention and linking the target molecules together to form a novel compound.

Dendronization of nano-scale surfaces with focal point reactive dendrons to produce stabilized chemically functionalized nano-particles having quantum dot dimensions.

The present invention provides new compositions containing colloidal nanocrystals with high photoluminescence quantum yields, new synthetic methods for the preparation of highly luminescent colloidal nanocrystals, as well as methods to control the photoluminescent properties of colloidal nanocrystals. The new synthetic methods disclosed herein allow photoemission brightness (quantum yield) to be correlated with certain adjustable nanocrystal growth parameters associated with a given synthetic scheme.

The present invention discloses cell penetrating peptides and conjugates of a cell penetrating peptide and a cargo molecule.

Functionalized fluorescent nanocrystal compositions and methods for making and using these compositions are disclosed. The compositions are fluorescent nanocrystals coated with at least one material. The coating material has chemical compounds or ligands with functional groups or moieties with conjugated electrons and moieties for imparting solubility to coated fluorescent nanocrystals in aqueous solutions. The coating material provides for functionalized fluorescent nanocrystal compositions which are water soluble, chemically stable, and emit light with a high quantum yield and / or luminescence efficiency when excited with light. The coating material may also have chemical compounds or ligands with moieties for bonding to target molecules and cells as well as moieties for cross-linking the coating. In the presence of reagents suitable for reacting to form capping layers, the compounds in the coating may form a capping layer on the fluorescent nanocrystal with the coating compounds operably bonded to the capping layer.

The present invention relates to a method for preparing a peptide having a stable, internally constrained alpha-helical, beta-sheet / beta-turn, 310-helical, or pi-helical region and a method of stabilizing an alpha-helical, beta-sheet / beta-turn, 310-helical, or pi-helical region within a peptide structure. The resulting peptides and methods of using them are also disclosed.

The present invention provides for functionalized fluorescent nanocrystal compositions and methods for making these compositions. The compositions are fluorescent nanocrystals coated with at least one material. The coating material has chemical compounds or ligands with functional groups or moieties with conjugated electrons and moieties for imparting solubility to coated fluorescent nanocrystals in aqueous solutions. The coating material provides for functionalized fluorescent nanocrystal compositions which are water soluble, chemically stable, and emit light with a high quantum yield and / or luminescence efficiency when excited with light. The coating material may also have chemical compounds or ligands with moieties for bonding to target molecules and cells as well as moieties for cross-linking the coating. In the presence of reagents suitable for reacting to form capping layers, the compounds in the coating may form a capping layer on the fluorescent nanocrystal with the coating compounds operably bonded to the capping layer.

The present invention includes methods for producing magnetic nanocrystals by using a biological molecule that has been modified to possess an amino acid oligomer that is capable of specific binding to a magnetic material.

The present invention provides an organic electroluminescent element comprising a plurality of organic compound layers between a pair of electrodes and comprising at least a luminescent layer and a buffer layer adjacent to the luminescent layer, the luminescent layer comprising at least two host materials and at least one luminescent material, the buffer layer comprising at least one of the host materials and at least one dopant material having a charge trapping function.

The invention discloses a high-yield preparing method for inorganic halogen perovskite fluorescent quantum dots at the room temperature. The fluorescent quantum dots are CsPbX3, wherein X is equal to AxB1-x and is larger than or equal to 0 and smaller than or equal to 1, and A and B are any one of Cl, Br and I. The method comprises the following steps that firstly, lead halide and cesium halide are dissolved into dimethyl formamide, surfactant oleylamine and oleic acid are added, the mixture is stirred until complete dissolution, and a precursor solution is obtained; secondly, the precursor solution is dripped into a poor solvent at the speed of 0.08-0.13 mL / s and stirred evenly at the uniform speed, and the inorganic halogen perovskite fluorescent quantum dots CsPbX3 are obtained. The preparing method is implemented at the room temperature, protection gas is not needed, equipment is simple, mass production can be achieved, and full visible light band shining can be achieved by selecting halogen and adjusting the proportion of halogen. The full width at half maximum of the inorganic halogen perovskite fluorescent quantum dots prepared through the preparing method ranges from 16 nm to 39 nm, the fluorescence quantum efficiency is close to 90%, and the inorganic halogen perovskite fluorescent quantum dots can be stably stored for more than three months, and can be used in the field of solar cells, lasers, light detectors, light-emitting diodes and the like.

A conductive polymer is formed enzymatically in the presence of a polynucleotide template. The method includes combining at least one redox monomer with a polynucleotide template and a redox enzyme, such as horseradish peroxidase, to form a reaction mixture. The monomer aligns along the template before or during the polymerization. Therefore, the polynucleotide template thereby affects the molecular weight and conformation of the conductive polymer. When the conductive polymer is complexed to a polynucleotide duplex, the conformation of the polynucleotide duplex can be modulated by changing the oxidation state of the conductive polymer.

Siloxane polymer ligands for binding to quantum dots are provided. The polymers include a multiplicity of amine or carboxy binding ligands in combination with long-alkyl chains providing improved stability for the ligated quantum dots. The ligands and coated nanostructures of the present invention are useful for close packed nanostructure compositions, which can have improved quantum confinement and / or reduced cross-talk between nano structures.

A method for manufacturing powdered quantum dots comprising the steps of: a) reacting quantum dots comprising a core, a cap and a first ligand associated with the outer surfaces thereof with a second ligand, the second ligand displacing the first ligand and attaching to the outer surfaces of the quantum dots, b) isolating the quantum dots having the attached second ligand from the reaction mixture, c) reacting the isolated quantum dots having the attached second ligand with a small organic molecule whereby the small organic molecule attaches to the second ligand, d) reacting the quantum dots having the attached small organic molecule with a cross-linking agent to cross-link the small organic molecule attached to the second ligand with an adjacent second ligand attached to the surfaces of the quantum dots, e) isolating the quantum dots formed in step (d); and f) drying the isolated quantum dots to form powdered quantum dots. The invention includes the quantum dots.

A method for stabilizing colloidal suspensions of nanocrystals or nanoparticles in a solvent or solid matrix is provided by coating the nanocrystals with bulky organic molecules, specifically dendrons. By coating nanocrystals with a dense organic dendron coat and further cross-linking the dendron ligands, oxidation of the nanocrystals and dissociation of the ligands are avoided. This invention allows nanocrystals to undergo rigorous purification and processing. It may regularly be applied to a variety of nanocrystals.

The invention provides an InP quantum dot and a preparation method thereof. The preparation method includes the steps that 1, a first InP core and an InP nanocluster are adopted to prepare a second InP core; 2, with the second InP core as the core, a Zn precursor, a Se precursor and an optional S precursor are made to form a shell containing ZnSexS1-x or ZnSe / ZnS on the surface of the second InP core with an epitaxial growth method, and the InP / ZnSexS1-x quantum dot or the InP / ZnSe / ZnS quantum dot is obtained, wherein 0<x<=1. By adopting the first InP core and the InP nanocluster to prepare the second InP core, the obtained second InP core is more uniform in particle size, and the peak width at half height is reduced; the shell of the obtained InP quantum dot contains both Se and S, so that the coating thickness of the shell is further increased, and the luminous efficiency and stability of the InP quantum dot are further improved.

Combinatorially generated peptides are provided that have binding affinity for polyethylene (PE). The peptides may be used to deliver benefit agents to various PE surfaces.

The present invention relates to a nanoparticle comprising self-assembled crosslinked, amphiphilic block copolymers and at least one immobilized dye, wherein the self-assembled, crosslinked, amphiphilic block copolymers comprise a hydrophilic block and a hydrophobic block, wherein the self-assembled, crosslinked, amphiphilic block copolymers are self-assembled to form a core of the nanoparticle comprising a hydrophobic block, wherein the hydrophobic block is derived from at least one pendant multifunctional crosslinked alkoxy silane or amino silane moiety, and an exterior of the nanoparticle comprising a hydrophilic block, and wherein the immobilized dye is immobilized in the core.

Compounds comprising peptides and peptidomimetics capable of binding C3 protein and inhibiting complement activation are disclosed. These compounds display greatly improved complement activation-inhibitory activity as compared with currently available compounds.

The present invention provides for detection apparatus with functionalized fluorescent nanocrystal compositions and methods for making and using these compositions in biological detection applications, material separations, and in the production of biosensors. The compositions are fluorescent nanocrystals coated with at least one coating material comprising ligands with functional groups or moieties with conjugated electrons and moieties for imparting solubility to fluorescent nanocrystals in aqueous solutions. The coating material provides for functionalized fluorescent nanocrystal compositions which are water soluble, chemically stable, and emit light with a high quantum yield and / or luminescence efficiency when excited with light. The coating material may also have chemical compounds or ligands with moieties for bonding to target molecules and cells as well as moieties for cross-linking the coating.

It is intended to provide a peptide or a phage recognizing nanographite structures and thus enabling efficient recognition, binding, separation and alignment of nanographite structures such as carbon nanohoms or carbon nanotubes, an artificial protein or a chimeric molecule comprising the above-described peptide bonded to a functional peptide, a protein, a labeling, etc., and a complex of the above-described peptide molecule, artificial protein or chimeric molecule with a nanographite structure. By panning peptide-presenting phages bonded to nanographite structures, a nanographite structure-binding peptide capable of specifically recognizing nanographite structures such as carbon nanohoms or carbon nanotubes is obtained.

The invention relates to a method for analysing mass spectral data obtained from a sample in GC×GC (2-dimensional) mass spectrometry, comprising: (a) comparing mass spectral data of an analyte with mass spectral data of candidate compounds of known structure in a data library; (b) identifying a plurality of candidate compounds from the library based on similarities of mass spectral data; (c) predicting, for each candidate compound, a value of at least one analytical property using a quantitative model based on a plurality of molecular descriptors; and (d) calculating a match score for each candidate compound based on the value predicted in step (c) and a measured value of the analytical property for the analyte.