Hydration structure of -NH 2 + and -COO− of L-proline zwitterion from data of 1D-RISM integral equation method

作者: M. V. Fedotova , O. A. Dmitrieva

DOI: 10.1134/S0036024414050070

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摘要: The hydration structure of hydrophilic groups L-proline zwitterion is studied by means the 1D-RISM integral equation method. structural parameters and features hydrogen bonding between water -NH2+ -COO− are discussed.

参考文章(22)
P. A. Monson, G. P. Morriss, Recent Progress in the Statistical Mechanical Mechanics of Interaction Site Fluids Advances in Chemical Physics, Volume 77. pp. 451- 550 ,(2007) , 10.1002/9780470141267.CH8
Keith E. Gubbins, C.G. Joslin, C. G. Gray, Theory of molecular fluids Clarendon Press. ,(1984)
Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant, PubChem: Integrated Platform of Small Molecules and Biological Activities Annual Reports in Computational Chemistry. ,vol. 4, pp. 217- 241 ,(2008) , 10.1016/S1574-1400(08)00012-1
M. V. Fedotova, S. E. Kruchinin, Structural parameters of glycine zwitterion hydration from the data of the integral equation method in the RISM approach Russian Journal of Physical Chemistry A. ,vol. 86, pp. 1830- 1835 ,(2012) , 10.1134/S0036024412120084
Leo Lue, Daniel Blankschtein, Liquid-state theory of hydrocarbon-water systems: application to methane, ethane, and propane The Journal of Physical Chemistry. ,vol. 96, pp. 8582- 8594 ,(1992) , 10.1021/J100200A069
Marina V. Fedotova, Sergey E. Kruchinin, Hydration of acetic acid and acetate ion in water studied by 1D-RISM theory Journal of Molecular Liquids. ,vol. 164, pp. 201- 206 ,(2011) , 10.1016/J.MOLLIQ.2011.09.015
Sylvia E. McLain, Alan K. Soper, Ann E. Terry, Anthony Watts, Structure and hydration of L-proline in aqueous solutions. Journal of Physical Chemistry B. ,vol. 111, pp. 4568- 4580 ,(2007) , 10.1021/JP068340F