Citation: WANG Ying, YI Hai-Bo, LI Hui-Ji, DAI Qian, CAO Zhi-Wei, LU Yang. Effects of Interactions between Ions and Alanine Polar Groups on Alanine Associations in Saline Solution: Density Functional Theory and Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, ;2015, 31(6): 1035-1044. doi: 10.3866/PKU.WHXB201504031 shu

Effects of Interactions between Ions and Alanine Polar Groups on Alanine Associations in Saline Solution: Density Functional Theory and Molecular Dynamics Simulation

  • Received Date: 22 January 2015
    Available Online: 3 April 2015

    Fund Project: 国家自然科学基金(21073056, J1210040)与湖南省&ldquo (21073056, J1210040)项目(2012)资助 (2012)

  • Density functional theory (DFT) and classical molecular dynamics simulations were used to study the effects of the interactions between zwitterionic alanine and some ions (Na+, Cu2+, Zn2+, and Cl-) in saline solution on the association of alanine molecules. The DFT calculation results show that the association of alanine with these ions can enhance charge separation of zwitterionic alanine. Classical molecular dynamics simulation results also show that three associated structures of zwitterionic alanine molecules are present in alanine aqueous solution, and the associations can be weakened to a certain extent by the interactions between the cations/anions and alanine polar groups. The interaction between a cation and the carboxyl group of alanine can be greatly affected by hydration of the cation in dilute saline solution. The interaction between Cu2+ and alanine is much stronger than that between Na+ and alanine in the gas phase, but the situation is reversed in dilute aqueous solution, because the hydration of Cu2+ is much stronger than that of Na+. In dilute ZnCl2 aqueous solution, the interaction between Zn2+ and the carboxyl group of the alanine molecule is less direct, because of the first hydration shell of Zn2+. However, indirect interactions between Zn2+ and alanine still lead to a decreased association among alanine molecules. In addition, the interactions of cations/anions with alanine not only weaken the association between alanine molecules, but also result in transformation between two typical conformations of associated alanine molecules. The ion concentration affects the conformations of associated cation/anion-alanine species, and associated alanine molecules.

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    1. [1]

      (1) Heaton, A. L.; Bowman, V. N.; Oomens, J.; Steill, J. D.; Armentrout, P. B. J. Phys. Chem. A 2009, 113 (19), 5519. doi: 10.1021/jp9008064

    2. [2]

      (2) Armentrout, P. B.; Armentrout, E. I.; Clark, A. A.; Cooper, T. E.; Stennett, E. M. S.; Carl, D. R. J. Phys. Chem. B 2010, 114 (11), 3927. doi: 10.1021/jp911219u

    3. [3]

      (3) Dunbar, R. C.; Steill, J. D.; Polfer, N. C.; Oomens, J. J. Phys. Chem. B 2009, 113 (31), 10552. doi: 10.1021/jp905060n

    4. [4]

      (4) O'Brien, J. T.; Prell, J. S.; Steill, J. D.; Oomens, J.; Williams, E. R. J. Phys. Chem. A 2008, 112 (43), 10823. doi: 10.1021/jp805787e

    5. [5]

      (5) Prell, J. S.; Demireva, M.; Oomens, J.; Williams, E. R. J. Am. Chem. Soc. 2009, 131 (3), 1232. doi: 10.1021/ja808177z

    6. [6]

      (6) Frossard, E.; Bucher, M.; Mächler, F.; Mozafar, A.; Hurrell, R. J. Sci. Food Agric. 2000, 80, 861.

    7. [7]

      (7) Wang, C. Y.; Guo, J. S.; Tian, J.; Cui, W. L. J. Jilin Medical College 2009, 30 (2), 99. [王春艳, 郭景森, 田晶, 崔万丽. 吉林医药学院学报, 2009, 30 (2), 99.]

    8. [8]

      (8) Wingenfeld, K.; Hellhammer, D. H.; Schmidt, I.; Wagner, D.; Meinlschmidt, G.; Heim, C. J. Psychosom. Obstet. Gynaecol. 2009, 30 (4), 282. doi: 10.3109/01674820903254732

    9. [9]

      (9) Komoroski, R. A.; Pearce, J. M. Magn. Reson. Med. 2008, 60, 21. doi: 10.1002/mrm.v60:1

    10. [10]

      (10) Dong, X. Y.; Du, W. J.; Liu, F. F. Acta Phys. -Chim. Sin. 2012, 28 (11), 2735. [董晓燕, 都文婕, 刘夫锋. 物理化学学报, 2012, 28 (11), 2735.] doi: 10.3866/PKU.WHXB201207162

    11. [11]

      (11) Zhao, Y. P.; Ai, H. Q.; Chen, J. P.; Yang, A. B.; Qi, Z. N. Acta Phys. -Chim. Sin. 2010, 26 (12), 3322. [赵永平, 艾洪奇, 陈金鹏, 杨爱彬, 齐中囡. 物理化学学报, 2010, 26 (12), 3322.] doi: 10.3866/PKU.WHXB20101215

    12. [12]

      (12) Zhu, Y. C.; Wang, E. Q.; Ma, G. L.; Kang, Y. B.; Zhao, L. H.; Liu, Y. Z. Acta Phys. -Chim. Sin. 2014, 30 (1), 1. [朱云城, 王二琼, 马国林, 康彦彪, 赵林泓, 刘扬中. 物理化学学报, 2014, 30 (1), 1.] doi: 10.3866/PKU.WHXB201311263

    13. [13]

      (13) Eyal, A. M.; Bressler, E. Biotechnol. Bioeng. 1993, 41 (3), 287.

    14. [14]

      (14) Jensen, J. H.; rdon, M. S. J. Am. Chem. Soc. 1995, 117 (31), 8159. doi: 10.1021/ja00136a013

    15. [15]

      (15) Hu, C. H.; Shen, M. Z.; Schaefer, H. F., III. J. Am. Chem. Soc. 1993, 115 (7), 2923. doi: 10.1021/ja00060a046

    16. [16]

      (16) Qin, P. H.; Lü, W. C.; Qin, W.; Zhang, W.; Xie, H. Chem. Res. Chin. Univ. 2014, 30 (1), 125. doi: 10.1007/s40242-014-3303-z

    17. [17]

      (17) rdon, M. S.; Jensen, J. H. Accounts Chem. Res. 1996, 29 (11), 536. doi: 10.1021/ar9600594

    18. [18]

      (18) Qiu, X. M.; Lei, Q. F.; Fang, W. J.; Lin, R. S. Acta Chim. Sin. 2009, 67 (7), 607. [邱晓梅, 雷群芳, 方文军, 林瑞森. 化学学报, 2009, 67 (7), 607.]

    19. [19]

      (19) Wyttenbach, T.; Bushnell, J. E.; Bowers, M. T. J. Am. Chem. Soc. 1998, 120 (20), 5098. doi: 10.1021/ja9801238

    20. [20]

      (20) Kushwaha, P. S.; Mishra, P. C. J. Mol. Struct. -Theochem 2001, 549, 229. doi: 10.1016/S0166-1280(01)00423-7

    21. [21]

      (21) Tomé, L. I. N.; Pinho, S. P.; Jorge, M.; mes, J. R. B.; Coutinho, J. A. P. J. Phys. Chem. B 2013, 117, 6116.

    22. [22]

      (22) Carta, R.; Tola, G. J. Chem. Eng. Data 1996, 41 (3), 414. doi: 10.1021/je9501853

    23. [23]

      (23) Marino, T.; Russo, N.; Toscano, M. J. Inorg. Biochem. 2000, 79, 179. doi: 10.1016/S0162-0134(99)00242-1

    24. [24]

      (24) Pulkkinen, S.; Noguera, M.; Rodríguez-Santia , L.; Sodupe, M.; Bertran, J. Chem. -Eur. J. 2000, 6 (23), 4393. doi: 10.1002/1521-3765(20001201)6:23<4393::AID-CHEM4393>3.0.CO;2-H

    25. [25]

      (25) Apse, M. P.; Aharon, G. S.; Snedden, W. A.; Blumwald, E. Science 1999, 285, 1256. doi: 10.1126/science.285.5431.1256

    26. [26]

      (26) Xu, J. H.; Hu, C.W. Acta Chim. Sin. 2006, 64 (16), 1622. [徐建华, 胡常伟. 化学学报, 2006, 64 (16), 1622.]

    27. [27]

      (27) Khoshkbarchi, M. K.; Vera, J. H. Ind. Eng. Chem. Res. 1997, 36 (6), 2445. doi: 10.1021/ie9606395

    28. [28]

      (28) Xia, F. F.; Yi, H. B.; Zeng, D.W. J. Phys. Chem. A 2009, 113 (51), 14029. doi: 10.1021/jp909092p

    29. [29]

      (29) Bryantsev, V. S.; Diallo, M. S.; ddard, W. A., III. J. Phys. Chem. B 2008, 112 (32), 9709. doi: 10.1021/jp802665d

    30. [30]

      (30) Harris, D. J.; Brodholt, J. P.; Harding, J. H.; Sherman, D. M. Mol. Phys. 2001, 99 (10), 825. doi: 10.1080/00268970010015588

    31. [31]

      (31) Pye, C. C.; Corbeil, C. R.; Rudolph, W.W. Phys. Chem. Chem. Phys. 2006, 8, 5428. doi: 10.1039/b610084h

    32. [32]

      (32) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51. doi: 10.1016/j.cplett.2004.06.011

    33. [33]

      (33) Frisch, M. J.; Trucks, H. B.; Schlegel, G. E.; et al. Gaussian 09, Revision A.1; Gaussian Inc.:Wallingford, CT, 2009.

    34. [34]

      (34) Todorov, I. T.; Smith, W.; Trachenko, K.; Dove, M. T. J. Mater. Chem. 2006, 16, 1911. doi: 10.1039/b517931a

    35. [35]

      (35) Adcock, S. A.; McCammon, J. A. Chem. Rev. 2006, 106 (5), 1589. doi: 10.1021/cr040426m

    36. [36]

      (36) Nosé, S. Mol. Phys. 1984, 52, 255. doi: 10.1080/00268978400101201

    37. [37]

      (37) Hoover, W. G. Phys. Rev. A 1985, 31, 1695. doi: 10.1103/PhysRevA.31.1695

    38. [38]

      (38) Martyna, G. J.; Klein, M. L.; Tuckerman, M. E. J. Chem. Phys. 1992, 97 (4), 2635. doi: 10.1063/1.463940

    39. [39]

      (39) Qiao, L. G.; Fan, J. F.; Yang, C. H. Acta Chim. Sin. 2007, 65 (17), 1751. [乔龙光, 樊建芬, 杨春红. 化学学报, 2007, 65 (17), 1751.]

    40. [40]

      (40) El-Dossoki, F. I. J. Solution Chem. 2010, 39, 1311. doi: 10.1007/s10953-010-9580-3

    41. [41]

      (41) Bush, M. F.; Oomens, J.; Saykally, R. J.; Williams, E. R. J. Am. Chem. Soc. 2008, 130 (20), 6463. doi: 10.1021/ja711343q

    42. [42]

      (42) Meng, X. J. Acta Phys. -Chim. Sin. 2006, 22 (1), 98. [孟祥军. 物理化学学报, 2006, 22 (1), 98.] doi: 10.3866/PKU.WHXB20060120

    43. [43]

      (43) Mohammed, A. M.; Loeffler, H. H.; Inada, Y.; Tanada, K.; Funahashi, S. J. Mol. Liq. 2005, 119, 55. doi: 10.1016/j.molliq.2004.10.008

    44. [44]

      (44) Bock, C.W.; Markham, G. D.; Katz, A. K.; Glusker, J. P. Theor. Chem. Acc. 2006, 115, 100. doi: 10.1007/s00214-005-0056-2

    45. [45]

      (45) Schwenk, C. F.; Rode, B. M. J. Chem. Phys. 2003, 119, 9523. doi: 10.1063/1.1614224

    46. [46]

      (46) Xia, F. F.; Yi, H. B.; Zeng, D.W. J. Phys. Chem. A 2010, 114 (32), 8406. doi: 10.1021/jp1000804

    47. [47]

      (47) Marcus, Y. J. Chem. Soc. Faraday Trans. 1991, 87 (18), 2995. doi: 10.1039/ft9918702995

    48. [48]

      (48) Tomé, L. I. N.; Jorge, M.; mes, J. R. B.; Coutinho, J. A. P. J. Phys. Chem. B 2010, 114 (49), 16450. doi: 10.1021/jp104626w


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