Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments (CROSBI ID 740633)
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Podaci o odgovornosti
Sabolović, Jasmina
engleski
Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments
New MM force field developed for modelling the properties of copper(II) complexes with aliphatic amino acid in vacuo, in crystal, and in aqueous solution was applied to study conformational properties of bis(N, N-diethylglycinato)copper(II). Two hypotheses are examined and confirmed as true: (i) the conformations which do not allow apical coordination to the copper(II) are the most stable in vacuo and in aqueous solution ; (ii) MM calculations quantitatively support the supposition that the experimentally observed conformer is better suited for crystal packing than the in vacuo and in solution most stable conformers.
force field; molecular mechanics; molecular dynamics; crystal simulation; copper;
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Podaci o prilogu
193-199.
2009.
objavljeno
10.1063/1.3108374
Podaci o matičnoj publikaciji
0094-243X
Podaci o skupu
Nepoznat skup
ostalo
29.02.1904-29.02.2096