Allosteric mechanism of proteins is essential in biomolecular signaling. An important aspect underlying this mechanism is the communication pathways connecting functional residues. Here, a Monte Carlo (MC) path generation approach is proposed and implemented to define likely allosteric pathways through generating an ensemble of maximum probability paths, where the protein structure is considered as a network of amino acid residues and inter-residue interactions are described by an atomistic potential function. The suggested pathways and the residues constituting the pathways that are maximally probable are mostly agrees the previous studies. Overall, it is demonstrated that the communication pathways could be multiple and intrinsically disposed and the MC path generation approach provides an effective tool for the prediction of key residues that mediate the allosteric communication in an ensemble of pathways and functionally plausible residues.

Keywords: allostery, Monte Carlo path generation, functional residue

References

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