Supercomputer predicts cell-membrane permeability of cyclic peptides

Scientists 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.

source https://www.sciencedaily.com/releases/2021/07/210713110904.htm