Journal
CARBOHYDRATE RESEARCH
Volume 401, Issue -, Pages 73-81Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.carres.2014.10.028
Keywords
Carbohydrate force field; Scoring function; Simulation; Drug design; Carbohydrate-protein interaction
Funding
- Ministry of Science and Technology [2012AA01A305]
- National Natural Science Foundation [81273435, 81302699]
- Postdoctoral Science Foundation of China [2013M541568]
Ask authors/readers for more resources
Carbohydrate dynamics plays a vital role in many biological processes, but we are not currently able to probe this with experimental approaches. The highly flexible nature of carbohydrate structures differs in many aspects from other biomolecules, posing significant challenges for studies employing computational simulation. Over past decades, computational study of carbohydrates has been focused on the development of structure prediction methods, force field optimization, molecular dynamics simulation, and scoring functions for carbohydrate-protein interactions. Advances in carbohydrate force fields and scoring functions can be largely attributed to enhanced computational algorithms, application of quantum mechanics, and the increasing number of experimental structures determined by X-ray and NMR techniques. The conformational analysis of carbohydrates is challengeable and has gone into intensive study in elucidating the anomeric, the exo-anomeric, and the gauche effects. Here, we review the issues associated with carbohydrate force fields and scoring functions, which will have a broad application in the field of carbohydrate-based drug design. (C) 2014 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available