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
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
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Podaci o prilogu
156-157.
2008.
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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