Anhydrous trans- and cis-bis(L-alaninato)copper)(II), Cu(L-Ala)2, crystallize in a monoclinic and an orthorhombic space group, respectively. The force field FFWa-SPCE was developed with the aim to predict the properties of bis(amino acidato)copper(II) complexes in different environments (vacuum, crystal, solution) by using the same set of potential energy functions and empirical parameters (Sabolovic et al., J. Chem. Theory Comput. 2009  , 5, 1940). FFWa-SPCE was applied for the molecular dynamics (MD) self-association modeling of separately trans- and cis-Cu(L-Ala)2 complexes solvated in aqueous solution to understand the physicochemical mechanisms governing the formation of crystallization nucleus and the crystallization of either cis- or trans-isomers. 110-ns MD simulations of two 27Cu(L-Ala)2�15587H2O systems at 298 K revealed different monomers-to-oligomers binding by noncovalent interactions and self-assembly pathways of trans- and cis-isomers. The resulting 27Cu(L-Ala)2 aggregations were duplicated, and 20-ns MD simulations of two 54Cu(L-Ala)2�15182H2O systems were accomplished. The formed crystallization nuclei resembled experimental crystal structure organizations.

Modeling of noncovalent interactions and self-assembly of <i>cis</i>- and <i>trans</i>-bis(L-alaninato)copper(II) in aqueous solution

245th National Meeting (2013)

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Modeling of noncovalent interactions and self-assembly of cis- and trans-bis(L-alaninato)copper(II) in aqueous solution