Force fields and scoring functions for carbohydrate simulation
文献类型：期刊论文
| 作者 | Xiong, Xiuming1,3; Chen, Zhaoqiang3; Cossins, Benjamin P.2; Xu, Zhijian3 ; Shao, Qiang3; Ding, Kai3; Zhu, Weiliang1,3; Shi, Jiye2,3
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| 刊名 | CARBOHYDRATE RESEARCH
 |
| 出版日期 | 2015-01-12 |
| 卷号 | 401页码:73-81 |
| 关键词 | Carbohydrate force field Scoring function Simulation Drug design Carbohydrate-protein interaction |
| ISSN号 | 0008-6215 |
| DOI | 10.1016/j.carres.2014.10.028 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; FREE-ENERGY ; AUTOMATED DOCKING ; AQUEOUS-SOLUTION ; BINDING-SITE ; CONFORMATION ; WATER ; RECOGNITION ; PROTEINS ; PREDICTION |
| 资助项目 | Ministry of Science and Technology[2012AA01A305] ; National Natural Science Foundation[81273435] ; National Natural Science Foundation[81302699] ; Postdoctoral Science Foundation of China[2013M541568] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000346825500011 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276675]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Zhu, Weiliang |
| 作者单位 | 1.Nanchang Univ, Coll Med, Nanchang 330066, Jiangxi, Peoples R China; 2.UCB Pharma, Slough SL1 4EN, Berks, England 3.Chinese Acad Sci, Shanghai Inst Mat Med, Key Lab Receptor Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Xiong, Xiuming,Chen, Zhaoqiang,Cossins, Benjamin P.,et al. Force fields and scoring functions for carbohydrate simulation[J]. CARBOHYDRATE RESEARCH,2015,401:73-81. |
| APA | Xiong, Xiuming.,Chen, Zhaoqiang.,Cossins, Benjamin P..,Xu, Zhijian.,Shao, Qiang.,...&Shi, Jiye.(2015).Force fields and scoring functions for carbohydrate simulation.CARBOHYDRATE RESEARCH,401,73-81. |
| MLA | Xiong, Xiuming,et al."Force fields and scoring functions for carbohydrate simulation".CARBOHYDRATE RESEARCH 401(2015):73-81. |
入库方式： OAI收割
来源：上海药物研究所
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