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	Crystal morphology study of N,N '-diacetylchitobiose by molecular dynamics simulation
	Yang, Liulin ; Dong, Yanming ; Dong YM(董炎明)
	2011-08-27
关键词	Crystal morphology N,N '-Diacetylchitobiose Interface layer model Molecular dynamics simulation
英文摘要	Bisphenoidal shape of alpha-N,N '-diacetylchitobiose (alpha-(GlcNAc)(2)) monohydrate crystals was obtained from aqueous solution. Crystal morphology was studied by computer simulation. Theoretical morphologies calculated by classic models (a BFDH model, a surface free-energy method, and an AE model) deviated significantly from that from the experimental crystal habit. Therefore, a solvent effect was considered by introducing an interface layer model based on molecular dynamics simulation in order to bridge this gap. The results of the simulation showed that the calculated habit is much closer to the experiment, meaning that the interface layer model describes the solvent effect very well. This model may also be applied for other oligosaccharide systems to study the relationship among crystal morphology, crystal structure, and solvation effects. (C) 2011 Elsevier Ltd. All rights reserved.; National Natural Science Foundation, China[20374041]; Fujian Provincial Natural Science Foundation[20041006]
语种	英语
出版者	ELSEVIER SCI LTD
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/j.carres.2011.08.020]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Yang, Liulin,Dong, Yanming,Dong YM. Crystal morphology study of N,N '-diacetylchitobiose by molecular dynamics simulation[J],2011.
APA	Yang, Liulin,Dong, Yanming,&董炎明.(2011).Crystal morphology study of N,N '-diacetylchitobiose by molecular dynamics simulation..
MLA	Yang, Liulin,et al."Crystal morphology study of N,N '-diacetylchitobiose by molecular dynamics simulation".(2011).

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