Interaction of aminoacids with cations. I— the glycine–Li+–n(H20) (n=0–3) complexes

Autor:	Alain Cartier, Adelali Daoudi, Mohamed Benzakour, Mohamed Mcharfi
Rok vydání:	2004
Předmět:	Aqueous solution Chemistry Quantum chemical computations chemistry.chemical_element Condensed Matter Physics Biochemistry Computational chemistry Glycine Molecule Lithium Density functional theory Physical and Theoretical Chemistry Lithium Cation Basis set
Zdroj:	Journal of Molecular Structure: THEOCHEM. 681:99-104
ISSN:	0166-1280
Popis:	The energy minima of systems made of a glycine molecule, a lithium cation and a various number of water molecules have been determined with the help of quantum chemical computations at the B3LYP Density Functional Theory level of computation and the standard 6-311++G (d,p) basis set. Several structures, close in energy are found and the presence of one or two water molecules around the cation modifies the order of stability. This order is not modified by the presence of a third water molecule. The results are discussed in view of better understanding the structure of aqueous solutions of these species and the possible interactions of lithium cations with peptides.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7628b0a49a7e11c45273800684000471 https://doi.org/10.1016/j.theochem.2004.04.053 Zobrazit plný text záznamu Full Text from ScienceDirect