Investigation of Carbohydrate Recognition via Computer Simulation
Carbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. Recently, interest has arisen due to potential protein and drug design and future bioengineering applications. A quantitative measurement of carbohydrate-protein interactio...
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2015-04-01
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Online Access: | http://www.mdpi.com/1420-3049/20/5/7700 |
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doaj-642b31ce8a404882907fe3637c78da162020-11-24T21:07:35ZengMDPI AGMolecules1420-30492015-04-012057700771810.3390/molecules20057700molecules20057700Investigation of Carbohydrate Recognition via Computer SimulationQuentin R. Johnson0Richard J. Lindsay1Loukas Petridis2Tongye Shen3UT-ORNL Graduate School of Genome Science and Technology, Knoxville, TN 37996, USADepartment of Biochemistry and Cellular & Molecular Biology, University of Tennessee, Knoxville, TN 37996, USACenter for Molecular Biophysics, Oak Ridge National Lab, Oak Ridge, TN 37830, USADepartment of Biochemistry and Cellular & Molecular Biology, University of Tennessee, Knoxville, TN 37996, USACarbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. Recently, interest has arisen due to potential protein and drug design and future bioengineering applications. A quantitative measurement of carbohydrate-protein interaction is thus important for the full characterization of sugar recognition. We focus on the aspect of utilizing computer simulations and biophysical models to evaluate the strength and specificity of carbohydrate recognition in this review. With increasing computational resources, better algorithms and refined modeling parameters, using state-of-the-art supercomputers to calculate the strength of the interaction between molecules has become increasingly mainstream. We review the current state of this technique and its successful applications for studying protein-sugar interactions in recent years.http://www.mdpi.com/1420-3049/20/5/7700protein-carbohydrate interactionbinding free energymolecular dynamics simulationlectin |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Quentin R. Johnson Richard J. Lindsay Loukas Petridis Tongye Shen |
spellingShingle |
Quentin R. Johnson Richard J. Lindsay Loukas Petridis Tongye Shen Investigation of Carbohydrate Recognition via Computer Simulation Molecules protein-carbohydrate interaction binding free energy molecular dynamics simulation lectin |
author_facet |
Quentin R. Johnson Richard J. Lindsay Loukas Petridis Tongye Shen |
author_sort |
Quentin R. Johnson |
title |
Investigation of Carbohydrate Recognition via Computer Simulation |
title_short |
Investigation of Carbohydrate Recognition via Computer Simulation |
title_full |
Investigation of Carbohydrate Recognition via Computer Simulation |
title_fullStr |
Investigation of Carbohydrate Recognition via Computer Simulation |
title_full_unstemmed |
Investigation of Carbohydrate Recognition via Computer Simulation |
title_sort |
investigation of carbohydrate recognition via computer simulation |
publisher |
MDPI AG |
series |
Molecules |
issn |
1420-3049 |
publishDate |
2015-04-01 |
description |
Carbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. Recently, interest has arisen due to potential protein and drug design and future bioengineering applications. A quantitative measurement of carbohydrate-protein interaction is thus important for the full characterization of sugar recognition. We focus on the aspect of utilizing computer simulations and biophysical models to evaluate the strength and specificity of carbohydrate recognition in this review. With increasing computational resources, better algorithms and refined modeling parameters, using state-of-the-art supercomputers to calculate the strength of the interaction between molecules has become increasingly mainstream. We review the current state of this technique and its successful applications for studying protein-sugar interactions in recent years. |
topic |
protein-carbohydrate interaction binding free energy molecular dynamics simulation lectin |
url |
http://www.mdpi.com/1420-3049/20/5/7700 |
work_keys_str_mv |
AT quentinrjohnson investigationofcarbohydraterecognitionviacomputersimulation AT richardjlindsay investigationofcarbohydraterecognitionviacomputersimulation AT loukaspetridis investigationofcarbohydraterecognitionviacomputersimulation AT tongyeshen investigationofcarbohydraterecognitionviacomputersimulation |
_version_ |
1716762250490937344 |