Patent ID: 11862295
Assignee: UNITED ARAB EMIRATES UNIVERSITY
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 0:
1. A method for identifying conformers of a molecule having desired chemical, material, or pharmaceutical properties, the method comprising:
predicting shapes of electrostatic potential (ESP) maps for conformers of the molecule according to a method comprising:
selecting a target molecule of interest;
generating a list of conformers of the target molecule of interest;
completing a quantum mechanics (QM) simulation for each conformer in the list of conformers:
extracting an electronic energy for each conformer from the corresponding QM simulation;
calculating average electron density (AED) values corresponding to a most electronegative group of the target molecule of interest;
generating a plot of the electronic energies of each conformer vs. the calculated average electron density (AED) values;
classifying each conformer in the list of conformers based on the plot of the electronic energies vs. the calculated AED values; and
predicting shapes of electrostatic potential (ESP) maps for conformers based on the classification of each conformer;

identifying the conformers of the molecule having the desired chemical, material, or pharmaceutical properties; and
chemically synthesizing the identified conformers of the molecule.