MULTIPOLE MOMENT BASED COARSE GRAINED REPRESENTATION OF ANTIBODY ELECTROSTATICS

    公开(公告)号:US20220148676A1

    公开(公告)日:2022-05-12

    申请号:US17587797

    申请日:2022-01-28

    Abstract: The present disclosure relates to polypeptide therapeutics, and in particular to techniques for prediction of polypeptide properties that may make for suitable polypeptide therapeutics using a model representative of electrostatics of a polypeptide. Particularly, aspects of the present disclosure are directed to ascertaining molecular multipole moments of an antibody molecule, creating a model of the antibody molecule by selecting sites within a representation of the antibody molecule, calculating a charge for each of the sites, where a combination of calculated charges for the sites approximates the molecular multipole moments of the antibody molecule, and simulating interactions of molecules in a solution. At least one molecule of the molecules in the solution is an instance of the model of the antibody molecule and the interactions are simulated based on the charges calculated for each of the sites within the representation of the antibody molecule.

Patent Agency Ranking