Abstract: The present invention provides a method of predicting the mutual affinity of two molecules for each other in solution, by computing the configuration integrals of the free molecules and their bound complex as sums over local energy wells. The invention makes accurate calculations computationally tractable for a range of molecular systems by several means, including restraining the conformations of selected molecular components, and using a single conformation representative of an energy well to correct an efficient but less accurate energy model toward a slower but more accurate model.

Abstract: The present invention provides a method of carrying out a molecular modeling calculation and displaying the results thereof through a task-oriented user interface. The overall computational task is divided into subtasks, each of which is outfitted with a tailored graphical user interface. In a preferred implementation, the subtask user interfaces are accessed via tab icons whose layout reflects the normal order of carrying out the subtasks, and downstream subtask user-interfaces are not activated until the information they require is available from upstream subtasks. The invention also provides software that allows the user to view the setup and results of a calculation, but does not provide computational capabilities. The invention is applicable to a wide range of computational tasks.