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

1.
State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, P. R. China

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.
- Zwitterion,
- Cation,
- Hydration,
- Association,
- Intermolecular interaction
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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