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Can the MD simulations of solvated trans and cis bis(L-valinato)copper(II) molecules in aqueous solution reveal the reasons for crystallisation of specific conformers?

Bis(L-valinato)copper(II), Cu(L-Val)2, can crystallise either as an anhydrous trans or an aqua cis conformer upon slow evaporation from aqueous solution at room temperature. In order to understand the reasons that governed the crystallisation processes of the two isomers, structural and energetic information of all possible trans and cis conformers solvated in aqueous solution at room temperature were collected from MD simulations. The MD calculations were performed with the force field FFWa-SPCE [1], developed for studying the properties of bis(amino acidato)copper(II) complexes with either cis- or trans-N2O2 copper(II) coordination geometry in the solid state and in vacuo by MM calculations, and in aqueous solution by MD simulations. The get an insight into the self-association processes in solution, the MD simulations were carried out separately for 4, 8, and 16 selected trans and cis conformers of C(L-Val)2 solvated in the same-size cubic boxes containing 10316, 10264, and 10139 water molecules, respectively, to simulate approximate crystallisation conditions. The aggregation times and self-association patterns will be discussed.

molecular dynamics; force field; copper(II); amino acid

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