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US 2012/0232856 A1Published application
Method of calculating areas
OwnerClaus Bendtseninventor
Life of this patent
Estimating the term…
Abstract
The present invention relates to a method of determining surface area of a molecule which can be used to calculate to solvent accessible surface areas of molecules, particularly biological molecules such as proteins and identifying potential linear and conformational epitopes of antigens.
Claims20
A method of determining a surface area of a molecule which comprises
- a. taking a structural model of a molecule;
- b. identifying and calculating the area of non-connected surface patches on each atom;
- c. forming a primary graph having a vertex for each surface patch and an edge between vertices of intersecting surface patches;
- d. forming a secondary graph having a vertex for each atom of the molecule and an edge between intersecting atoms;
- e. splitting the primary graph into sets of components, each set corresponding to the surface patches on the atoms represented by a component of the secondary graph;
- f. identifying the component representing the largest surface area in each set of components to form an atom level graph;
- g. calculating the surface area by summing the surface areas represented by the atom level graph.
4 more elements
A method of any previous claim where the surface area is the solvent accessible surface area.
A method according to any preceding claim carried out on a computer.
Dependencies are inferred from the claim text.