A simple low-cost simulation protocol for approximate localization of structural water molecules in DNA oligonucleotides

Using a computational low-cost protocol by combining molecular mechanics energy minimization and molecular dynamics employing the OPLS-AA force field, we were able to reproduce the main structural features of the first hydration shell of double-helix DNA hetero-oligonucleotides in the A (1DPL) and B...

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Veröffentlicht in:	Journal of the Brazilian Chemical Society 2005-06, Vol.16 (3b), p.597-606
Hauptverfasser:	Neder, Amarílis de V. Finageiv, Oliveira Neto, Marçal de
Format:	Artikel
Sprache:	eng
Schlagworte:	CHEMISTRY, MULTIDISCIPLINARY
Online-Zugang:	Volltext
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