TSUBAME supercomputer predicts cell-membrane permeability of cyclic peptides

Scientists at Tokyo Institute of Technology have developed a computational method based on large-scale molecular dynamics simulations to predict the cell-membrane permeability of cyclic peptides using a supercomputer. Their protocol has exhibited promising accuracy and may become a useful tool for the design and discovery of cyclic peptide drugs, which could help us reach new therapeutic targets inside cells beyond the capabilities of conventional small-molecule drugs or antibody-based drugs. This research achievement was featured in the supplementary cover of the journal issue (Fig.2).

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• TSUBAME supercomputer predicts cell-membrane permeability of cyclic peptides| Tokyo Tech News