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

Autori
Sabolović, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY VOLUME 245 / AMER. CHEMICAL SOC. - New Orleans (LA) : AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2013, PHYS-396

Skup
245th American Chemical Society National Meeting & Exposition "Chemistry of Energy & Food"

Mjesto i datum
New Orleans (LA), Sjedinjene Američke Države, 07.04.2013. - 11.04.2013

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper; L-alanine; isomerism; MD; self-assemby; force field

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

Napomena
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Volume: 245 Meeting Abstract: 396-PHYS Accession Number: WOS:000324303603970

POVEZANOST RADA