Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels.

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.

authors

Escalante DE,Aksan A

doi

10.1016/j.csbj.2019.06.001

subject

Has Abstract

pub_date

2019-06-11 00:00:00

pages

757-760

issn

2001-0370

pii

S2001-0370(19)30051-0

journal_volume

17

pub_type

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