Investigation of Carbohydrate Recognition via Computer Simulation

Source Publication

Molecules

Authors

Quentin R. Johnson, University of Tennessee, Knoxville
Richard J. Lindsay, University of Tennessee, Knoxville
Loukas Petridis, Oak Ridge National Laboratory
Tongye Shen, University of Tennessee, Knoxville

Document Type

Article

Publication Date

4-28-2015

DOI

10.3390/molecules20057700

Abstract

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.

Comments

This article was published openly thanks to the University of Tennessee Open Publishing Support Fund.

Licensed under a Creative Commons Attribution 4.0 International license.

Recommended Citation

Johnson, Q. R., Lindsay, R. J., Petridis, L., & Shen, T. (2015). Investigation of carbohydrate recognition via computer simulation. Molecules, 20(5), 7700-7718. Doi: 10.3390/molecules20057700

Submission Type

Publisher's Version