Using Intrinsic Surfaces To Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes

A reaction coordinate that can be used when investigating binding to dynamical surfaces with molecular dynamics is introduced. This coordinate measures the distance between the adsorbate and an isocontour in a density field. Furthermore, the coordinate is continuous so simulation biases that are a f...

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Veröffentlicht in:	The journal of physical chemistry. B 2018-06, Vol.122 (24), p.6417-6422
Hauptverfasser:	Klug, Joaquín, Triguero, Carles, Del Pópolo, Mario G, Tribello, Gareth A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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