Investigation of Carbohydrate Recognition via Computer Simulation

Johnson, Quentin R.; Lindsay, Richard J.; Petridis, Loukas; Shen, Tongye

doi:10.3390/molecules20057700

Title: Investigation of Carbohydrate Recognition via Computer Simulation

Journal Article · Tue Apr 28 00:00:00 EDT 2015 · Molecules

DOI:https://doi.org/10.3390/molecules20057700· OSTI ID:1265910

Johnson, Quentin R. ^[1]; Lindsay, Richard J. ^[1]; Petridis, Loukas ^[2]; Shen, Tongye ^[1]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Carbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. 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. Here, 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); American Chemical Society Petroleum Research Fund; National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; SC0001090; 52616-DNI6

OSTI ID:: 1265910

Journal Information:: Molecules, Vol. 20, Issue 5; ISSN 1420-3049

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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