Abstract: 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 Scorei according to the following equation so that the highest Scorei signifies the molecular effect information: Scorei={((ZDDi??ZDD)/?ZDD)+((SEi??SE)/?SE)}.

Abstract: 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.

Abstract: 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 Scorei according to the following equation so that the highest Scorei signifies the molecular effect information: Scorei={((ZDDi??ZDD)/?ZDD)+((SEi??SE)/?SE)}.

Abstract: 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 Scorei according to the following equation so that the highest Scorei signifies the molecuar effect information: Scorei={((ZDDi ??ZDD)/?ZDD)+((SEi ??SE)/?SE)}.

Abstract: The invention is a diagnostic which overlays quantum mechanical analysis to x-ray crystallography data from one or more proteins to assess and identify the real world conformation, protonation and solvent effects of one or more moieties in said protein. This “overlay” occurs by scoring and identifying the protomer/tautomer states of the moieties using quantum mechanical analysis.

Abstract: The invention is a diagnostic which overlays quantum mechanical analysis to x-ray crystallography data from one or more proteins to assess and identify the real world conformation, protonation and solvent effects of one or more moieties in said protein. This “overlay” occurs by scoring and identifying the protomer/tautomer states of the moieties using quantum mechanical analysis.