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Development of Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments (CROSBI ID 544273)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Sabolović, Jasmina Development of Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments // The International Conference on Theory and Applications of Computational Chemistry – TACC 2008, Šangaj, Kina 2008. Book of Programme and Abstract for TACC2008 / Wei, Dongqing (ur.). Shanghai: Shanghai Jiao Tong University, IASIA, 2008. str. 156-157

Podaci o odgovornosti

Sabolović, Jasmina

engleski

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

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.

MM; Md; force field; simulation; prediction; copper; amino acid; crystal; solution; vacuum

pozvano predavanje

nije evidentirano

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Podaci o prilogu

156-157.

2008.

nije evidentirano

objavljeno

Podaci o matičnoj publikaciji

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

Podaci o skupu

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

pozvano predavanje

23.09.2008-27.09.2008

Šangaj, Kina

Povezanost rada

Fizika, Kemija