Dataset Information
Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.
Ontology highlight
ABSTRACT:
SUBMITTER: Escalante DE
PROVIDER: S-EPMC6606821 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Publications
Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.
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]