期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 2, 页码 507-510出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct4010036
关键词
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资金
- NSF [CBET-1150596]
- Amgen Scholars program
- University of Washington eScience Institute
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-methylimidazolium 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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