Molecular Dynamics simulation of the sodium octanoate micelle in aqueous solution: comparison of force field parameters and molecular topology effects on the micellar structure

We have performed a series of 10 ns Molecular Dynamics simulations of the sodium octanoate micelle in aqueous solution in the constant NpT ensemble, at p = 1 bar and T = 300 K. Two molecular topologies were studied, one with all internal degrees of freedom and the other constraining bond stretching...

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Veröffentlicht in:	Brazilian journal of physics 2004-03, Vol.34 (1), p.64-72
Hauptverfasser:	Moura, André Farias de, Freitas, Luiz Carlos Gomide
Format:	Artikel
Sprache:	eng
Schlagworte:	Física PHYSICS, MULTIDISCIPLINARY
Online-Zugang:	Volltext
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