Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations

Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations

2-Hydroxypropyl-β-cyclodextrin (HPβCD) has unique properties to enhance the stability and the solubility of low water-soluble compounds by inclusion complexation. An understanding of the structural properties of HPβCD and its derivatives, based on the number of 2-hydroxypr...

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Bibliographic Details
Main Authors:	Khanittha Kerdpol, Jintawee Kicuntod, Peter Wolschann, Seiji Mori, Chompoonut Rungnim, Manaschai Kunaseth, Hisashi Okumura, Nawee Kungwan, Thanyada Rungrotmongkol
Format:	Article
Language:	English
Published:	MDPI AG 2019-01-01
Series:	Polymers
Subjects:	2-hydroxypropyl-β-cyclodextrin (HPβCD) replica exchange molecular dynamics (REMD) conformational change cavity self-closure
Online Access:	http://www.mdpi.com/2073-4360/11/1/145

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