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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-01-01
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| Series: | Computational and Structural Biotechnology Journal |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2001037019300510 |
| _version_ | 1819108687057256448 |
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| author | Diego E. Escalante Alptekin Aksan |
| author_facet | Diego E. Escalante Alptekin Aksan |
| author_sort | Diego E. Escalante |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-22T03:13:53Z |
| format | Article |
| id | doaj.art-aad3373d017e4a759b8a36e7ef7d9213 |
| institution | Directory Open Access Journal |
| issn | 2001-0370 |
| language | English |
| last_indexed | 2024-12-22T03:13:53Z |
| publishDate | 2019-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational and Structural Biotechnology Journal |
| spelling | doaj.art-aad3373d017e4a759b8a36e7ef7d92132022-12-21T18:40:52ZengElsevierComputational and Structural Biotechnology Journal2001-03702019-01-0117757760Prediction of Ligand Transport along Hydrophobic Enzyme NanochannelsDiego E. Escalante0Alptekin Aksan1Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455, United States.Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455, United States.; BioTechnology Institute, University of Minnesota, St. Paul, MN 55108, United States.; Corresponding author at: Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455, United States.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.http://www.sciencedirect.com/science/article/pii/S2001037019300510 |
| spellingShingle | Diego E. Escalante Alptekin Aksan Prediction of Ligand Transport along Hydrophobic Enzyme Nanochannels Computational and Structural Biotechnology Journal |
| 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 |
| url | http://www.sciencedirect.com/science/article/pii/S2001037019300510 |
| work_keys_str_mv | AT diegoeescalante predictionofligandtransportalonghydrophobicenzymenanochannels AT alptekinaksan predictionofligandtransportalonghydrophobicenzymenanochannels |