Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels

Diego E. Escalante, Alptekin Aksan

Research output: Contribution to journalArticle

1 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)757-760
Number of pages4
JournalComputational and Structural Biotechnology Journal
StatePublished - 2019

PubMed: MeSH publication types

  • Journal Article

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