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Conformations and Metal Ion Affinities of Glutamine Binding with Alkali and Alkaline Earth Metal Cations: an ab initio Study
Rui Pang,Zi-jing Lin*
Author NameAffiliationE-mail
Rui Pang Department of Physics and Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China, Hefei 230026, China  
Zi-jing Lin* Department of Physics and Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China, Hefei 230026, China zjlin@ustc.edu.cn 
Abstract:
Conformations and reaction energetics are important for understanding the interactions be-tween biomolecules and metal ions. In this work, we report a systematic ab initio study on the conformations and metal ion affinities of glutamine (Gln) binding with alkali and alkaline earth metal ions. An efficient and reliable method of searching low energy conformations of metalated Gln is proposed and applied to the complexes of Gln.M+/++ (M+/++=Li+、Na+、K+、Rb+、Cs+、Be++、Mg++、Ca++、Sr++和Ba++). In addition to all conformers known in literatures, many new important conformations are located, demonstrating the power of the new method and the necessity of the conformational search performed here. The metal coordination modes, relative energies, dipole moments, and equilibrium distribu-tions of all important conformations of Gln.M+/++ are calculated by the methods of B3LYP, BHandHLYP, and MP2. IR spectra and metalation enthalpies and free energies are also pre-sented and compared with the available experiments. The results form an extensive database for systematic examination of the metalation properties of Gln.
Key words:  Conformational search method, Complexation structure, Conformational dis-tribution, IR spectrum, Binding energy
FundProject:
谷氨酰胺与碱金属及碱土金属离子络合物的构象和金属离子亲和势:第一性原理研究
庞瑞,林子敬*
摘要:
利用第一性原理对谷氨酰胺和碱金属及碱土金属络合物的构象与金属离子亲和势做了系统性计算,提出一种搜索络合物低能构象的高效方法,并将其应用于Gln.M+/++ (M+/++=Li+、Na+、K+、Rb+、Cs+、Be++、Mg++、Ca++、Sr++和Ba++).应用该方法不仅找到了已经报道的所有结构,还发现了许多新的重要构象,表明了该方法的可靠性与必要性.使用B3LYP、BHandHLYP以及MP2计算了各种重要构象的金属络合模式、偶极矩以及平衡构象分布,给出了相应的红外谱以及金属离子结合的焓变和吉布斯自由能的变化,并与现有实验结果作了对比.
关键词:  构象搜寻方法,络合结构,构型分布,红外光谱,结合能
DOI:10.1063/1674-0068/27/02/189-199
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