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)|
|Number of pages||4|
|Journal||Computational and Structural Biotechnology Journal|
|State||Published - 2019|
Bibliographical noteFunding 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.
© 2019 The Authors