Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels

Diego E. Escalante, Alptekin Aksan

Research output: Contribution to journalArticlepeer-review

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

Bibliographical note

Funding Information:
This research was funded through a University of Minnesota IonE Discovery grant, a fellowship (to DE) from the University of Minnesota Informatics Institute, and the MnDRIVE Transdisciplinary Initiative of the University of Minnesota. The authors acknowledge the Minnesota Supercomputing Institute ( ) at the University of Minnesota for providing resources that contributed to the research results presented in this paper.

Publisher Copyright:
© 2019 The Authors


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