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Conformational analysis of the (D-allo- isoleucinato)(L-Isoleucinato)copper(II) in aqueous solution by molecular dynamics simulation

Bis(amino acidato)copper(II) complexes are interesting for studying because they can be model compounds for copper binding sites in metalloproteins and exhibit stereochemical diversity [1]. The orthorhombic polymorph of aquabis(L-isoleucinato)copper(II) was reported in 1969 [2], while the monoclinic polymorph was characterized in 2012 [3]. Both have cis- configuration. It was assumed that both cis- and trans- isomers are stabile in aqueous solution [3], even though the trans-one has never been isolated. On the contrary, the X-ray crystal and molecular structures of both trans- and cis-isomers of (D-allo-isoleucinato)(L- isoleucinato)copper(II) were recently reported [4]. The solid state cis to trans transformation of this complex can happen within the minute in methanolic solution at room temperature, but a trans to cis isomertization occured in aqueous solution after several weeks [4]. (D-allo-isoleucinato) (L-isoleucinato)copper(II) can have 171 conformers with cis configuration and 171 conformers with trans configuration. To examine the hypothesis that conformer(s) should be present in solution and belong to the group of lower-energy conformers, in order to crystallize, the conformational analysis of the title complex in aqueous solution was performed by molecular dynamics (MD) simulations. For that purpose, a force field specifically developed for studying the properties of bis(amino acidato)copper(II) complexes in aqueous solution, solid state and in vacuo [1] was used. [1] J. Sabolović, V. Gomzi, J. Chem. Theory Comput., 5 (2009) 1940-1954. [2] C. M. Weeks, A. Cooper, D. A. Norton, Acta Cryst., 25 (1969) 443-450. [3] M. Marković, D. Milić, J. Sabolović, Cryst. Growth Des., 12 (2012) 4116-4129. [4] J. Pejić, D. Vušak, G. Szalontai, B. Prugovečki, D. Mrvoš-Sermek, D. Matković- Čalogović, J. Sabolović, Cryst. Growth Des., 18(9) (2018) 5138-5154. This work has been supported by Croatian Science Foundation under the project IP–2014– 09–3500.

(D-allo-isoleucinato)(L-isoleucinato)copper(II), cis-trans isomerization, molecular dynamics simulation

Poster je prezentiran 3. srpnja 2019., sveukupno je bilo 28 postera s 28 sudionika, no knjiga sažetaka nije objavljena.