PREDICTION OF PEPTIDE CLEAVAGE IN POLYPEPTIDES THROUGH PHYSICS-BASED SIMULATIONS

    公开(公告)号:US20230120018A1

    公开(公告)日:2023-04-20

    申请号:US18058110

    申请日:2022-11-22

    Abstract: The present disclosure relates to polypeptide degradation, and in particular to techniques for predicting the likelihood that a peptide bond for a given polypeptide molecule is susceptible to a cleavage reaction. Particularly, aspects of the present disclosure are directed to generating a representation of a polypeptide, performing a molecular-dynamics simulation using the representation to obtain a set of polypeptide conformations, determining, for each polypeptide conformation, a spatial characteristic of an amino acid, estimating a nucleophilic attack distance of each polypeptide conformation based on the spatial characteristic, identifying a reactive conformation that is susceptible to a cleavage reaction based on the nucleophilic attack distance of each polypeptide conformation, determining a free energy of the spatial characteristic of the amino acid in the reactive conformation; and predicting a probability of the side chain of the amino acid being trapped in the reactive conformation based on the free energy.

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