METHODS AND SYSTEMS FOR GRAND CANONICAL COMPETITIVE SIMULATION OF MOLECULAR FRAGMENTS

摘要

Methods and systems for analyzing a macromolecule for potential binding sites are disclosed. Multiple molecular species and a free energy value may be selected. An operation for a molecular fragment of one of the molecular species may be selected from insertion, deletion and movement operations. The selected operation may be performed on a computer representation of an instance of a molecular fragment at one of a plurality of binding sites based on a grand canonical ensemble probability density function associated with the selected operation. Information may be stored pertaining to the plurality of binding sites. The operation selecting, performing and information storing operations may be performed multiple times. Multiple occupation probabilities may be provided based on the stored information. The occupation probabilities may include, for each molecular species, a probability that an instance of a molecular fragment of the molecular species resides at a binding site.