Patent ID: 8135546
Filing Date: 2012-03-13
Classification: G16B

Abstract:
1. A method for comparing at least two tertiary protein structures comprising a plurality of residues, for each tertiary protein structure, wherein the method is run on a system comprising one or more distinct devices, each of the one or more distinct devices being embodied on a tangible computer-readable recordable storage medium, the method comprising: calculating a centroid of residue centroids, wherein calculating the centroid of residue centroids is carried out by a tertiary protein structure analyzer executing on a computer configured to carry out the step of calculating the centroid; using the centroid of residue centroids as a spatial origin of a global linear hydrophobic moment; calculating a first-order hydrophobic moment, wherein calculating the first-order hydrophobic moment is carried out by a tertiary protein structure analyzer executing on a computer configured to carry out the step of calculating the first-order hydrophobic moment; enhancing correlation between residue centroid magnitude and residue solvent accessibility, wherein the correlation between residue centroid magnitude and residue solvent accessibility is enhanced using a distance metric, wherein enhancing correlation between residue centroid magnitude and residue solvent accessibility is carried out by a tertiary protein structure analyzer executing on a computer configured to carry out the step of enhancing correlation; using the first-order hydrophobic moment and the enhanced correlation between residue centroid magnitude and residue solvent accessibility to define the global linear hydrophobic moment, wherein each of the residue centroids contributes a magnitude and direction to the global linear hydrophobic moment, the global linear hydrophobic moment characterizing an amphiphilicity of each tertiary protein structure, wherein the global linear hydrophobic moment is defined as wherein {right arrow over (h)} using the global linear hydrophobic moment of each tertiary protein structure to compare the amphiphilicity of the at least two tertiary protein structures, wherein using the global linear hydrophobic moment of each tertiary protein structure to compare the amphiphilicity of the at least two tertiary protein structures is carried out by a tertiary protein structure analyzer executing on a computer configured to carry out the step of using the global linear hydrophobic moment of each tertiary protein structure to compare the amphiphilicity of the at least two tertiary protein structures; and outputting the global linear hydrophobic moment and a result from comparing the amphiphilicity of the at least two tertiary protein structures to at least one of a user, a display, a memory and one or more additional computers on a network.