Ionic Liquids Can Selectively Change the Conformational Free-Energy Landscape of Sugar Rings.
J Chem Theory Comput
; 10(2): 507-10, 2014 Feb 11.
Article
em En
| MEDLINE
| ID: mdl-26580028
ABSTRACT
We investigated the conformational free energy landscape of glucose solvated in water and in the ionic liquids (ILs) 1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) and 1-butyl-3-methylimidazoulim boron tetrafluoride ([Bmim][BF4]). To quantify equilibrium thermodynamic solvent effects, molecular dynamics simulations in conjunction with enhanced sampling based on the metadynamics framework were used. The results show that the solvent choice induces significant differences in the equilibrium ring structures, which may help further resolve the molecular mechanism governing IL-mediated cellulose dissolution.
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MEDLINE
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En
Ano de publicação:
2014
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Article