Novel Scoring Methods for Interactions between Antibodies and Antigens

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We will combine the latest free energy calculation methods and enhanced sampling molecular dynamics simulations to predict antibody conformations when bound to the target protein epitope, and to subsequently rank the different loop sequences by affinity. At UCB, we have accumulated a large body of experimental data from historical computational antibody designs, for a proof-of-concept target protein. These data will be used to validate the scoring method developed during the project to test for discrimination of known binding and non-binding antibody designs. This feedback will be used to iteratively improve the scoring method