CONFORMATIONAL SAMPLING BY SELF-ORGANIZATION

摘要

A self-organizing method, system, and computer program product for generating molecular conformations that are consistent with a set of distance and/or volume constraints. A stochastic proximity embedding (SPE) algorithm evaluates individual distance and/or volume constraints and adjusts the atomic coordinates to minimize violations of such constraints. The method scales linearly with thenumber of atoms, and produces many more unique conformations at a fraction of the time required by conventional distance geometry algorithms.