Quantumbio Inc.

Oleh Y Borbulevych

Roger Isaac Martin

Lance Michael Westerhoff

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;)}.

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Bellefonte, PA, United States of America

Oleh Y Borbulevych