期刊
MOLECULES
卷 20, 期 5, 页码 7700-7718出版社
MDPI
DOI: 10.3390/molecules20057700
关键词
protein-carbohydrate interaction; binding free energy; molecular dynamics simulation; lectin
资金
- American Chemical Society Petroleum Research Fund [52616-DNI6]
- Department of Energy (DOE) Basic Energy Sciences [DE-SC0001090]
- JDRD program of Science Alliance at U. Tennessee-Oak Ridge National Laboratory (UT-ORNL)
- U.S. Department of Energy (DOE) [DE-SC0001090] Funding Source: U.S. Department of Energy (DOE)
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.
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