Solvation free energies of glutamate and its metal complexes: A computer simulation study

被引：0
作者：
Sepideh Ketabi
Haleh Hashemi Haeri
Seyed Majid Hashemianzadeh
机构：
[1] Islamic Azad University,Department of Chemistry, East Tehran Branch (Ghiamdasht)
[2] Iran University of Science and Technology (IUST),Molecular Simulation Research Laboratory, Departments of Chemistry
来源：
Journal of Molecular Modeling | 2011年 / 17卷
关键词：
Glutamate; Free energy perturbation; Monte Carlo simulation; Solvation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Most biological ion channels demonstrate a high degree of selectivity for one type of ion more than others, and in many cases, how they control attaining this is still not clear. So we have studied on some metal ion compounds of glutamate. The Glutamate and its meal ion compounds (Ca2+, Na+, K+ and Li+) were first modeled by ab initio calculations and then Monte Carlo simulation was used to calculate solvation free energies and also the complexes free energies for the related structures. The results indicated that Glutamate-Ca2+ have more stability in water than other metal ion. Also, it was found out that the more movement in ions; less stability of the structure would result. This trend can be seen both in gas and liquid phase.
引用
收藏
页码：889 / 898
页数：9
相关论文
共 122 条
[1]  
van Gunsteren WF(1990)Computer simulation of molecular dynamics: Methodology, applications and perspectives in chemistry Angew Chem Int Ed Engl 29 992-1023
[2]  
Berendsen HJC(1992)Interpretation of biochemical data by molecular dynamics computer simulation Eur J Biochem 204 947-961
[3]  
van Gunsteren WF(2004)Application of simple explicitwater models to the simulations of biomolecules Braz J Phys 34 126-136
[4]  
Mark AE(1981)The effect of metal ions on the structure and function of nucleic acids Adv Inorg Biochem 3 1-46
[5]  
Guimaraes CR(2007)Effects of carbamazepine, phenytoin, valproic acid, oxcarbazepine, lamotrigine, topiramate and vinpocetine on the presynaptic Ca Neuropharmacology 53 854-862
[6]  
Barreiro G(2002) channel-mediated release of [ Biochim Biophys Acta 1565 267-286
[7]  
Fernandes de Oliveira CA(1998)H]glutamate: comparison with the Na Science 280 69-77
[8]  
Bicca de Alencastro R(1996) channel-mediated release J Membr Biol 150 1-25
[9]  
Eichhorn GL(1999)Recent advances in ion channel research J Membr Biol 171 1-24
[10]  
Sitges M(1999)The structure of the potassium channel: molecular basis of K J Gen Physiol 113 765-772
12345678910