Searching and Predicting Conformations of Complex Carbohydrates in Solution
Carbohydrates serve as structure materials and biofuels for cells. In addition, their glycoconjugates including glycolipids and glycoproteins are powerful biological markers and involved in numerous molecular recognition phenomena. Developing conformational search algorithms and structural prediction software for complex carbohydrates in solution is crucial to understand their biological functions.
- Junchao Xia, Claudio J. Margulis, and David A. Case, "Searching and optimizing structure ensembles for complex flexible sugars," J. Am. Chem. Soc. (Communication) 133, 15252 (2011).
- Junchao Xia and Claudio J. Margulis, “ Computer study of the conformational structures of saccharides in solution based on J couplings and the 'Fast Sugar Structure Prediction software',” Biomacromolecules 10, 3081 (2009).
- Junchao Xia and Claudio J. Margulis, “ A tool for the prediction of structures of complex sugars,” J. Biomol. NMR 42, 241 (2008).
- Junchao Xia, Ryan P Daly, Feng-Chuan Chuang, Laura Parker, Jan H. Jensen, and Claudio J. Margulis, “ Sugar folding: A novel structural prediction tool for oligosaccharides and polysaccharides 2,” J. Chem. Theory Comput. 3, 1629 (2007).
- Junchao Xia, Ryan P Daly, Feng-Chuan Chuang, Laura Parker, Jan H. Jensen, and Claudio J. Margulis, “ Sugar folding: A novel structural prediction tool for oligosaccharides and polysaccharides 1,” J. Chem. Theory Comput. 3, 1620 (2007).