Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.
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ABSTRACT: Buried active sites of enzymes are connected to the bulk solvent through a network of hydrophobic channels. We developed a discretized model that can accurately predict ligand transport along hydrophobic channels up to six orders of magnitude faster than any other existing method. The non-dimensional nature of the model makes it applicable to any hydrophobic channel/ligand combination.
SUBMITTER: Escalante DE
PROVIDER: S-EPMC6606821 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
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