SYSTEM AND METHOD FOR MODELING INTERACTIONS

摘要

Computerized systems and methods are used to create a model of interactio n energies between a group of bodies, such as molecules or atoms in solution . A computer simulation of the molecular interactions of bodies in solution is performed by first creating a coordinate system that defines a position o f each body in a two dimensional or a three-dimensional space. The system th en divides the coordinate system into subsections (202) called bins. Bins (2 02) may be of different sizes. The number and size of bins varies depending on the number of bodies and each body's calculated position in the coordinat e system. The number of bins is optimized, selected so that a maximum number of bins (202) contain only one body. This means there is also a correspondi ng minimum number of bins that contain either multiple bodies or no bodies. The systems and methods select a radius at which, at a certain distance from a selected molecule, the effect of other molecules on the selected molecule approximates zero. The binning system thus computes all of the significant interactions between N bodies in a solution without missing interacting pair s of bodies and without testing every possible interaction