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Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.


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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Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.

Escalante Diego E DE   Aksan Alptekin A  

Computational and structural biotechnology journal 20190611


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 <i>any</i> hydrophobic channel/ligand combination. ...[more]

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