Structural Fluctuations of a Cryptophane Host:  A Molecular Dynamics Simulation

Cryptophanes are aromatic hosts which bind a variety of guests. Here, we describe a 20 ns molecular dynamics simulation of a particular cryptophane in water. This cryptophane features three pores which open onto a cavity where the guests bind. The molecular dynamics simulation in combination with a...

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Veröffentlicht in:	Journal of the American Chemical Society 1996-04, Vol.118 (13), p.3237-3246
Hauptverfasser:	Kirchhoff, P. D, Bass, M. B, Hanks, B. A, Briggs, J. M, Collet, Andre, McCammon, J. A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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