Barrierless Proton Transfer within Short Protonated Peptides in the Presence of Water Bridges. A Density Functional Theory Study

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题名:	Barrierless Proton Transfer within Short Protonated Peptides in the Presence of Water Bridges. A Density Functional Theory Study
作者:	Chen,PT;Wang,CC;Jiang,JC;Wang,HK;Hayashi,M
贡献者:	物理學系
关键词:	AB-INITIO;INDUCED DISSOCIATION;IR-SPECTRA;GAS-PHASE;MECHANISM;SPECTROSCOPY;GLYCINAMIDE;FORMAMIDE;CLUSTERS
日期:	2011
上传时间:	2012-06-11 10:47:52 (UTC+8)
出版者:	國立中央大學
摘要:	We have used density functional theory at the B3LYP/6-31++G(d,p) level of theory to investigate proton transfer in protonated N(2)-acetyl-N(1)-methylglycinamide and N-acetylglycyl-N(1)-methylglycinamide with multiwater assistance and to determine the structures and energies of the most important minima and transition states corresponding to the proton-transfer pathways. We propose mechanisms for proton transfer between adjacent and nonadjacent carbonyl oxygen atoms with water bridge assistance. The presence of a two-water bridge connected to the two carbonyl oxygen atoms provides a proton-transfer mechanism having such a low-barrier that the excess proton is almost freely mobile.
關聯:	JOURNAL OF PHYSICAL CHEMISTRY B
显示于类别:	[物理學系] 期刊論文

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