Patent ID: 9053290
Filing Date: 2015-06-09
Classification: G01N,G06F,G16B,G16C

Abstract:
1. A method of estimating a cross sectional area of a molecule of interest with a processor comprising the steps of: A) Developing, by the processor, a predicted geometric structure of the molecule of interest; B) Assigning, by the processor, an ellipsoidal boundary containing all of said molecule of interest; C) Randomly selecting, by the processor, an orientation of the assigned ellipsoidal boundary together with the molecule of interest; D) Calculating, by the processor, a value for an area contained by an elliptical boundary formed by a projection of the ellipsoid at said randomly selected orientation; E) Randomly selecting, by the processor, a position within the elliptical boundary; F) Identifying, by the processor, whether the position within the elliptical boundary also falls within the cross sectional area of an atom within the molecule of interest; G) If said position within the elliptical boundary also falls within the cross sectional area of any atom within the molecule of interest then setting, by the processor, said cross sectional area of the molecule at said orientation to the cross sectional area contained by the elliptical boundary calculated in step D, if said position within the elliptical boundary does not fall within the cross sectional area of the atom within the molecule of interest then setting, by the processor, said cross sectional area of the molecule to 0; H) Calculating, by the processor, an averaged cross sectional area over all said randomly selected orientations wherein at least steps G) and H) are preformed with the processor; I) Iterating, by the processor, steps D) to H) for at least N iterations or until M independent calculations of the averaged cross sectional area agree within a predetermined range R for X iterations.