Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution
作者： Luciana I. N. Tomé , Miguel Jorge , José R. B. Gomes , João A. P. Coutinho
DOI: 10.1021/JP209625E
关键词:
摘要: Although the understanding of influence ionic liquids (ILs) on solubility behavior biomolecules in aqueous solutions is relevant for design and optimization novel biotechnological processes, underlying molecular-level mechanisms are not yet consensual or clearly elucidated. In order to contribute molecular interactions established between amino acids ILs media, classical dynamics (MD) simulations were performed five with different structural characteristics (glycine, alanine, valine, isoleucine, glutamic acid) presence 1-butyl-3-methylimidazolium bis(trifluoromethyl)sulfonyl imide. The results from MD enable relate properties acids, namely their hydrophobicity, type strength provide an explanation direction magnitude phenomena observed [IL + acid water] systems by a mechanism governed balance competitive IL cation, anion, water acids.
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Mara G Freire, Pedro J Carvalho, Artur MS Silva, Luis MNBF Santos, Luis PN Rebelo, Isabel M Marrucho, Joao AP Coutinho, None, Ion specific effects on the mutual solubilities of water and hydrophobic ionic liquids. Journal of Physical Chemistry B. ,vol. 113, pp. 202- 211 ,(2009) , 10.1021/JP8080035
Xiujuan Zhong, Zhiping Liu, Dapeng Cao, Improved classical united-atom force field for imidazolium-based ionic liquids: tetrafluoroborate, hexafluorophosphate, methylsulfate, trifluoromethylsulfonate, acetate, trifluoroacetate, and bis(trifluoromethylsulfonyl)amide. Journal of Physical Chemistry B. ,vol. 115, pp. 10027- 10040 ,(2011) , 10.1021/JP204148Q
Johan Ȧqvist, Ion-water interaction potentials derived from free energy perturbation simulations The Journal of Physical Chemistry. ,vol. 94, pp. 8021- 8024 ,(1990) , 10.1021/J100384A009
Samantha Weerasinghe, Paul E. Smith, A Kirkwood–Buff derived force field for sodium chloride in water The Journal of Chemical Physics. ,vol. 119, pp. 11342- 11349 ,(2003) , 10.1063/1.1622372
Nuno M. Micaêlo, Cláudio M. Soares, Protein structure and dynamics in ionic liquids. Insights from molecular dynamics simulation studies. Journal of Physical Chemistry B. ,vol. 112, pp. 2566- 2572 ,(2008) , 10.1021/JP0766050
Kwang-Wook Kim, Boyoung Song, Min-Young Choi, Mahn-Joo Kim, Biocatalysis in ionic liquids: markedly enhanced enantioselectivity of lipase. Organic Letters. ,vol. 3, pp. 1507- 1509 ,(2001) , 10.1021/OL015824F
Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl, GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation Journal of Chemical Theory and Computation. ,vol. 4, pp. 435- 447 ,(2008) , 10.1021/CT700301Q
Drew F. Parsons, Mathias Boström, Pierandrea Lo Nostro, Barry W. Ninham, Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size Physical Chemistry Chemical Physics. ,vol. 13, pp. 12352- 12367 ,(2011) , 10.1039/C1CP20538B
Takatoshi Fujita, Hirofumi Watanabe, Shigenori Tanaka, Effects of salt addition on strength and dynamics of hydrophobic interactions Chemical Physics Letters. ,vol. 434, pp. 42- 48 ,(2007) , 10.1016/J.CPLETT.2006.11.112
Luciana I. N. Tomé, Montserrat Domínguez-Pérez, Ana Filipa M. Cláudio, Mara G. Freire, Isabel M. Marrucho, Oscar Cabeza, João A. P. Coutinho, On the Interactions between Amino Acids and Ionic Liquids in Aqueous Media Journal of Physical Chemistry B. ,vol. 113, pp. 13971- 13979 ,(2009) , 10.1021/JP906481M