Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels

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-dimensiona...

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Detalles Bibliográficos
Autores principales: Escalante, Diego E., Aksan, Alptekin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2019
Materias:
Short Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6606821/
https://www.ncbi.nlm.nih.gov/pubmed/31303980
http://dx.doi.org/10.1016/j.csbj.2019.06.001
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author Escalante, Diego E.
Aksan, Alptekin
author_facet Escalante, Diego E.
Aksan, Alptekin
author_sort Escalante, Diego E.
collection PubMed
description 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.
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spelling pubmed-66068212019-07-12 Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels Escalante, Diego E. Aksan, Alptekin Comput Struct Biotechnol J Short Communication 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. Research Network of Computational and Structural Biotechnology 2019-06-11 /pmc/articles/PMC6606821/ /pubmed/31303980 http://dx.doi.org/10.1016/j.csbj.2019.06.001 Text en © 2019 The Authors http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Short Communication
Escalante, Diego E.
Aksan, Alptekin
Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels
title Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels
title_full Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels
title_fullStr Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels
title_full_unstemmed Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels
title_short Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels
title_sort prediction of ligand transport along hydrophobic enzyme nanochannels
topic Short Communication
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6606821/
https://www.ncbi.nlm.nih.gov/pubmed/31303980
http://dx.doi.org/10.1016/j.csbj.2019.06.001
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