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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?


Marković, Marijana; Sabolović, Jasmina
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? // Book Of Abstracts, The 3rd Adriatic Meeting on Computational Solutions in the Life Sciences / Tomić, Sanja (ur.).
Zagreb: Centre for Computational Solutions in the Life Sciences, Ruđer Bošković Institute, 2009. str. 66-66 (poster, međunarodna recenzija, sažetak, znanstveni)


Naslov
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?

Autori
Marković, Marijana ; Sabolović, Jasmina

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

Izvornik
Book Of Abstracts, The 3rd Adriatic Meeting on Computational Solutions in the Life Sciences / Tomić, Sanja - Zagreb : Centre for Computational Solutions in the Life Sciences, Ruđer Bošković Institute, 2009, 66-66

ISBN
978-953-6690-80-0

Skup
The 3rd Adriatic Meeting on Computational Solutions in the Life Sciences

Mjesto i datum
Primošten, Hrvatska, 1-5.09.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Molecular dynamics; force field; copper(II); amino acid

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekt / tema
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Jasmina Sabolović, )
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Sanja Tomić, )

Ustanove
Institut za medicinska istraživanja i medicinu rada, Zagreb