Force fields and scoring functions for carbohydrate simulation

doi:10.1016/j.carres.2014.10.028

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	Force fields and scoring functions for carbohydrate simulation
	Xiong, Xiuming 1,3; Chen, Zhaoqiang 3; Cossins, Benjamin P.2; Xu, Zhijian3 ; Shao, Qiang3 ; Ding, Kai 3; Zhu, Weiliang1,3 ; Shi, Jiye 2,3
刊名	CARBOHYDRATE RESEARCH
	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.
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关键词	MOLECULAR-DYNAMICS SIMULATIONS ; FREE-ENERGY ; AUTOMATED DOCKING ; AQUEOUS-SOLUTION ; BINDING-SITE ; CONFORMATION ; WATER ; RECOGNITION ; PROTEINS ; PREDICTION
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000346825500011
内容类型	期刊论文
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.