Hypernex, Inc.

Quantumbio Inc.

International Business Machines Corporation

Roger Isaac Martin

David S Kurtz

Paul R Moran

Krzysztof J Kozaczek

Lance Michael Westerhoff

Oleh Y Borbulevych

Kenneth Parker Rodbell

Sandra Guy Malhotra

Patrick W Dehaven

The invention is a diagnostic which overlays quantum mechanical analysis to x-ray crystallography or Cryo-EM data from one or more molecules, to assess and identify the real world conformation, protonation and solvent effects of one or more moieties in said molecule. This 'overlay' occurs by scoring and identifying the protomer/tautomer or conformational states of the moieties using quantum mechanical analysis. The diagnostic results of the present invention accurately identify protein-ligand binding, rendered as an output to a user of a computer in which the x-ray crystallography or Cryo-EM data is analysed with semi-empirical Hamiltonian quantum mechanics.

Quantum mechanical X-ray crystallography and Cryo-EM diagnostic for molecules

An analytic method for improving the efficiency in identifying protein molecular effect information using low resolution x-ray crystallography, by selecting and imaging a protein sample with low resolution x-ray crystallography and assaying the data thus generated as to local ligand strain energy value, followed by calculating a real-space difference density Z for each element and compiling ZDD data therefrom, followed by determining the true protomer/tautomer state of the protein sample by calculating Scoreaccording to the following equation so that the highest Scoresignifies the molecular effect information:Score={((&#x2212;&#x3bc;)/&#x3c3;)+((SE&#x2212;&#x3c3;)/&#x3c3;)}.

Quantum mechanical/X-ray crystallography diagnostic for proteins

An analytic method for improving the efficiency in identifying protein molecular effect information using low resolution x-ray crystallography, by selecting and imaging a protein sample with low resolution x-ray crystallography and assaying the data thus generated as to local ligand strain energy value, followed by calculating a real-space difference density Z for each element and compiling ZDD data therefrom, followed by determining the true protomer/tautomer state of the protein sample by calculating Scoreaccording to the following equation so that the highest Scoresignifies the molecuar effect information:Score={((ZDD&#x2212;&#x3bc;)/&#x3c3;)+((SE&#x2212;&#x3bc;)/&#x3c3;)}.

An apparatus and method for mapping film thickness of textured polycrystalline thin films. Multiple sample films of known thicknesses are provided, and each is irradiated by x-ray at a measurement point to generate a diffraction image that captures a plurality of diffraction arcs. Texture information (i.e., pole densities) of each sample film is calculated based on multiple incomplete pole figures collected from the diffraction image and used to correct the x-ray diffraction intensities obtained from such sample film. Corrected and integrated diffraction intensities of the sample films are then correlated to respective known film thicknesses of such films, and the correlation so determined can be used to map the film thickness of a textured polycrystalline thin film of unknown thickness, based on the corrected and integrated diffraction intensity calculated for such thin film.

Method and apparatus for thin film thickness mapping

An apparatus and method for mapping film thickness of one or more textured polycrystalline thin films. Multiple sample films of known thickness are provided. Each sample film is irradiated by x-ray at a measurement point to generate a diffraction image that captures a plurality of diffraction arcs. Texture information (i.e., pole densities) of the sample film, is calculated based on incomplete pole figures collected on the diffraction image and used to correct the x-ray diffraction intensities from such sample. The corrected diffraction intensities are integrated for each sample film, and then used for constructing a calibration curve that correlates diffraction intensities with respective known film thickness of the sample films. The film thickness of a textured polycrystalline thin film of unknown thickness can therefore be mapped on such calibration curve, using a corrected and integrated diffraction intensity obtained for such thin film of unknown thickness.

A method for quantitatively determining the phase composition of a sample mixture that comprises two or more textured polycrystalline materials, based on corrected and integrated x-ray diffraction intensities. The effect of texture has been analytically eliminated from such corrected and integrated x-ray diffraction intensities, based on the texture information obtained from the sample mixture.

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State College, PA, United States of America

Roger Isaac Martin