Naslov
Development of Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments

Autori
Sabolović, Jasmina

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

Izvornik
The International Conference on Theory and Applications of Computational Chemistry – TACC 2008, Šangaj, Kina 2008. Book of Programme and Abstract for TACC2008 / Wei, Dongqing - Shanghai : Shanghai Jiao Tong University, IASIA, 2008, 156-157

Skup
The International Conference on Theory and Applications of Computational Chemistry – TACC 2008

Mjesto i datum
Šangaj, Kina, 23.09.2008. - 27.09.2008

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
MM; MD; force field; simulation; prediction; copper; amino acid; crystal; solution; vacuum
(MM; Md; force field; simulation; prediction; copper; amino acid; crystal; solution; vacuum)

Sažetak
To reliably predict the properties in solution using molecular dynamics (MD) method, it is necessary to apply a reliable MM force field. We develop MM models and force fields for copper(II) amino acid complexes with the aim to predict the properties of that class of compounds in different environments (vacuum, crystal, solution) by using the same set of potential energy functions and empirical parameters [1]. The effects of surrounding environment of a molecule are calculated explicitly by including the environment in the calculations. The force field parametrisation is based on experimental crystal and molecular structures and quantum chemical studies. Very good match between the MM equilibrium structures calculated in simulated crystalline surroundings and in vacuo with experimental crystal data and ab initio derived geometries, respectively, proved the reliability of the force field FFW [1] to reproduce the geometries and intermolecular interactions of anhydrous and aqua copper(II) complexes with aliphatic amino acids in vacuo and in crystal [1-3]. However, FFW failed to reproduce water properties (e.g. diffusion coefficient, density) in MD simulations. Thus, the force field was reparametrised by using the empirical parameters of the SPC/E water model. The new force field can reproduce well the structural properties in crystal, in vacuo, and in aqueous solution. Its efficacy and predictive ability will be addressed. [1] J. Sabolović, C. S. Tautermann, T. Loerting, K. R. Liedl, Inorg. Chem., 2003, 42, 2268. [2] J. Sabolović, B. Kaitner, Polyhedron, 2007, 26, 1987. [3] J. Sabolović, B. Kaitner, Inorg. Chim. Acta, 2008, 361, 2418.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

Napomena
Pozvano predavanje

POVEZANOST RADA