Abstract
The SARS-CoV-2-caused pandemic calls for an urgent development of adaptive therapeutics. We develop a computational strategy to adaptively evolve peptides that could selectively inhibit mutating S protein receptor binding domains (RBDs) of different SARS-CoV-2 viral strains from binding to their human host receptor angiotensin-converting enzyme 2 (ACE2). Starting from suitable peptide templates, based on selected ACE2 segments, the templates are gradually modified by random mutations, while retaining those mutations that maximize their RBD-binding free energies.
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