Solvation free energies of glutamate and its metal complexes: a computer simulation study.
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 (Ca(2+), 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-Ca(2+) 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.
Ketabi
Sepideh
S
Department of Chemistry, East Tehran Branch Ghiamdasht, Islamic Azad University, Tehran, Iran. sketabi@qdiau.ac.ir
Haeri
Haleh Hashemi
HH
Hashemianzadeh
Seyed Majid
SM
D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D018698:Glutamic Acid / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D056831:Coordination Complexes; D012996:Solutions; D014867:Water; D018698:Glutamic Acid