Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels

Diego E. Escalante; Alptekin Aksan

doi:10.1016/j.csbj.2019.06.001

Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels

Diego E. Escalante, Alptekin Aksan

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English (US)
Pages (from-to)	757-760
Number of pages	4
Journal	Computational and Structural Biotechnology Journal
Volume	17
DOIs	https://doi.org/10.1016/j.csbj.2019.06.001
State	Published - 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 ( http://www.msi.umn.edu ) at the University of Minnesota for providing resources that contributed to the research results presented in this paper.

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© 2019 The Authors

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Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels

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