Conformation and Dynamics of Poly(N-isopropyl acrylamide) Trimers in Water: A Molecular Dynamics and Metadynamics Simulation Study

Conformational features, structure, and dynamic properties of the trimer of poly(N-isopropyl acrylamide), (NIPAAm)3, in aqueous solution at 293 and 323 K were investigated by a double simulation approach. The free energy behavior as a function of backbone conformation was obtained by metadynamics-um...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. B 2011-05, Vol.115 (19), p.5827-5839
Hauptverfasser:	Autieri, Emmanuel, Chiessi, Ester, Lonardi, Alice, Paradossi, Gaio, Sega, Marcello
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Macromolecules, Soft Matter
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!