Prediction of ligand transport along hydrophobic enzyme Nanochannels

Publication date: Available online 11 June 2019Source: Computational and Structural Biotechnology JournalAuthor(s): Diego E. Escalante, Alptekin AksanAbstractBuried 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. (57 words).
Source: Computational and Structural Biotechnology Journal - Category: Biotechnology Source Type: research