Molecular docking technique for screening of combinatorial libraries

A high-throughput molecular docking facility is presented for screening combinatorial libraries to identify binding ligands and ultimately pharmaceutical compounds. The facility employs a pre-docking conformational search to generate multiple solution conformations of a ligand. The molecular docking facility includes: generating a binding site image of the protein, the binding site image having multiple hot spots; matching hot spots of the binding site image to atoms in at least one solution conformation of the multiple solution conformations of the ligand to obtain at least one ligand position relative to the protein in a ligand-protein complex formation; and optimizing the at least one ligand position while allowing translation, orientation and rotatable bonds of the ligand to vary, and while holding the protein fixed.

Termination for electrical resistor and method of making the same

A termination material for a vitreous enamel electrical resistor includes a mixture of a glass frit and particles of either molybdenum, tungsten, tantalum or titanium. The termination material is applied to a substrate and fired to melt the glass frit, and then cooled to form a layer of the glass with the metal particles embedded therein. The termination material may be applied to the substrate either before or after the resistance material is applied to the substrate and is particularly useful with vitreous enamel resistance materials which include either a mixture of tantalum nitride and tantalum, a mixture of tungsten carbide and tungsten, or an alloy of copper and nickel.

Electrical resistor with novel termination and method of making same

ABSTRACT OF THE DISCLOSURE An electrical resistor and method of making same including a substrate of an electrical insulating material having on a surface thereof a film of a resistance material and a ter-mination film of a conductive material at each end of the resistance film. The resistance film is preferably a layer of a glass having embedded therein conductive particles such as tantalum nitride and tantalum or tungsten carbide and tungsten. The termination film contains either molybdenum, tungsten or a mixture thereof.

Electrical resistor glaze composition and resistor

A vitreous enamel resistance material including a mixture of a vitreous glass frit and fine particles of a conductor which is an alloy of nickel and chromium. The conductor particles are present in the amount of 28 to 80% by weight. Up to 3% by weight of titanium and/or titanium nitride may be included in the resistance material to adjust the temperature coefficient of resistance of the material.

Electrical resistor glaze composition and resistor

ABSTRACT OF THE DISCLOSURE The present invention relates to a vitreous enamel resistance material and resistors made therefrom, particu-larly to a vitreous enamel resistance material having a relatively low resistivity and low temperature coefficient of resistance and which has good antiflammability character-istics. A prior resistance material uses a mixture of a glass frit and fine particles of a conductive material. The conductive material generally includes a nobel metal which is expensive. The present invention provides an economical vitreous enamel resistance material which can be made with a low resistivity and low temperature coefficient of resistance and has good antiflammability characteristics. The vitreous enamel resistance material includes a mixture of a vitreous glass frit and fine particles of a conductor which is an alloy of nickel and chromium The conductor particles are present in the amount of 28% to 80% by weight. Up to 3% by weight of titanium and/or titanium nitride may be included in the resistance material to adjust the temperature co-efficient of resistance of the material.

Resistor material and resistor made therefrom

System and method for aqueous solubility prediction

The present teachings describe a solubility prediction approach that is based, in part, upon quantitative-structure property relationships (QSPR). In various embodiments, the solubility prediction methodology comprises identifying a reduced descriptor set from which a solubility equation is derived. The descriptors used in the solubility equation are based upon simplified structural and molecular features which facilitate researcher understanding and solubility model refinement. Moreover, the present teachings provide solubility prediction relationships that may be used to rapidly screen large libraries or collections of compounds.

Movable type method applied to protein-ligand binding

Disclosed herein is a method of estimating the pose of a ligand in a receptor comprising identifying all possible atom pairs of protein-ligand complexes in a given configuration space for a system that comprises proteins; creating a first database and a second database; where the first database comprises associated pairwise distant dependent energies and where the second database comprises all probabilities that include how the atom pairs can combine; combining the first database with the second database via statistical mechanics to accurately estimate binding free energies as well as a pose of a ligand in a receptor; and selecting a protein-ligand complex for further study.

Movable type method applied to protein-ligand binding

Disclosed herein is a method of estimating the pose of a ligand in a receptor comprising identifying all possible atom pairs of protein-ligand complexes in a given configuration space for a system that comprises proteins; creating a first database and a second database; where the first database comprises associated pairwise distant dependent energies and where the second database comprises all probabilities that include how the atom pairs can combine; combining the first database with the second database via statistical mechanics to accurately estimate binding free energies as well as a pose of a ligand in a receptor; and selecting a protein-ligand complex for further study.