Patent ID: 8655600
Filing Date: 2014-02-18
Classification: G01N,G06F,G16B,G16C

Abstract:
1. A method of estimating the cross sectional area of a molecule of interest comprising the steps of: A) Developing a predicted geometric structure of the molecule of interest; B) Assigning a value for a cross sectional area of each atom within the molecule; C) Calculating a sum of values of the cross sectional area for each atom within the molecule; D) Randomly selecting an orientation of the predicted geometric structure of said molecule of interest; E) Randomly selecting a number of atoms K with a probability proportional to the atom's cross sectional area; F) Randomly selecting a position within the cross sectional area of each of the number of atoms K; G) Identifying a number of atoms m whose cross sectional area includes said position; H) Calculating a value for the cross sectional area of said molecule of interest at said orientation based on the sum of values of the cross sectional area for each atom within the molecule divided by the number of atoms K times the number of atoms m; I) Calculating an averaged cross sectional area over all said randomly selected orientations wherein at least steps H) and I) are preformed with an sufficiently programmed computer; and J) Iterating steps D) to I) 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.