Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 2(19), p. 1431-1440
DOI: 10.1039/c6cp06107a
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Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex
Journal article published in 2017 by
Dimas Suárez 
,
Natalia Díaz
,
Natalia Díaz
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Abstract
The conformational entropies of cyclodextrins and of the β-CD/nabumetone complex are assessed by means of extensive MD simulations.