The equivalent potential of water for electronic structure of aspartic acid

Journal of Computational Chemistry

Volumn 29, Issue 11, 2008, Pages 1780-1787

  Zhang, Tian ^a   Zheng, Haoping ^a   Yan, Shu ^a  

^a TONGJI UNIVERSITY   (China)

Author keywords

Aspartic acid; Electronic structure; Equivalent potential; Self consistent cluster embedding calculation; Water

Indexed keywords

ASPARTIC ACID (PKA);

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE;

ORGANIC ACIDS;

ASPARTIC ACID; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND;

ASPARTIC ACID; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; WATER;

EID: 47149114359     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20940     Document Type: Article

References (58)

1. (a) Yang, W. Phys Rev Lett 1991, 66, 1438;
2. (b) Yang, W. Phys Rev A 1991, 44, 7823.
3. Cortona, P. Phys Rev B 1991, 44, 8454.
4. Galli, G.; Parrinello, M. Phys Rev Lett 1992, 69, 3547.
5. Mauri, F.; Galli, G.; Car, R. Phys Rev B 1993, 47, 9973.
6. Li, X.-P.; Nunes R. W.; Vanderbilt, D. Phys Rev B 1993, 47, 10891.
7. Ordejon, P.; Drabold, D. A.; Martin, R. M.; Grumbach, M. P. Phys Rev B 1995, 51, 1456.
8. Yang, W.; Lee, T. J Chem Phys 1995, 103, 5674.
9. Kohn, W. Phys Rev Lett 1996, 76, 3168.
10. Ordejon, P.; Artacho, E.; Soler, J. M. Phys Rev B 1996, 53, 10441.
11. Baer, R.; Head-Gordon, M. Phys Rev Lett 1997, 79, 3962.
12. Klessinger, M.; McWeeny, R. J Chem Phys 1965, 42, 3343.
13. Li, J.; McWeeny, R. Int J Quantum Chem 2002, 89, 208.
14. Wesolowski, T. A.; Warshel, A. J Phys Chem 1993, 97, 8050.
15. Wesolowski, T. A. In Computational Chemistry: Reviews of Current Trends, Vol. 10; Leszczynski, J. Ed.; World Scientific: Singapore, 2006; pp. 1-82.
16. Govind, N.; Wang, Y. A.; da Silva, A. J. R.; Carter, E. A. Chem Phys Lett 1998, 295, 129.
17. (a) Zheng, H. Phys Lett A 1997, 226, 223;
18. (b) Zheng, H. Phys Lett A 1997, 231, 453.
19. Zheng, H. Phys Rev B 1993, 48, 14868.
20. Zheng, H. Physica B 1995, 212, 125.
21. Zheng; H.; Rao, B. K.; Khanna, S. N.; Jena, P. Phys Rev B 1997, 55, 4174.
22. Zheng, H.; Wang, Y.; Ma, G. Eur Phys J B 2002, 29, 61.
23. He, J.; Zheng, H. Acta Phys Sin 2002, 51, 2580 (in Chinese).
24. Lin; S.; Zheng, H. Acta Phys Sin 2005, 54, 4680 (in Chinese).
25. Zheng, H.; Lin, S. J Phys Conf Ser 2006, 29, 129.
26. Zheng, H. Phys Rev E 2000, 62, 5500.
27. Zheng, H. Prog Phys 2000, 20, 291 (in Chinese).
28. Zheng, H. Mod Phys Lett B 2002, 16, 1151.
29. Zheng, H. Phys Rev E 2003, 68, 051908.
30. Sato, F.; Yoshihiro, T.; Era, M.; Kashiwagi, H. Chem Phys Lett 2001, 341, 645.
31. Yoshihiro, T.; Sato, F.; Kashiwagi, H. Chem Phys Lett 2001, 346, 313.
32. Lazaridis, T.; Karplus, M. Proteins 1999, 35, 133.
33. Lazaridis, T.; Karplus, M. J Mol Biol 1998, 288, 477.
34. Onsager, L. J Am Chem Soc 1936, 58, 1486.
35. Klamt, A.; Schuurmann, G. J Chem Soc Perkin Trans 1993, 2, 799.
36. Guo, H.; Karplus, M. J Phys Chem 1994, 98, 7104.
37. Schaefer, M.; Karplus, M. J Phys Chem 1996, 100, 1578.
38. Eckert, F.; Klamt, A. AIChE J 2002, 48, 369.
39. Foresman; J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J Phys Chem 1996, 100, 16098.
40. Wang, X. M.; Zheng, H.; Li, C. J. Eur Phys J B 2006, 52, 255.
41. Li, C. J.; Zheng, H.; Wang, X. M. Sci China G 2007, 50, 15.
42. Li, C. J.; Zheng, H.; Wang, X. M. J Phys: Condens Matter 2007, 19, 116102.
43. Zhang, T.; Zheng, H.; Shu, Y. J Comput Chem 2007, 28, 1848.
44. Hohenberg, P.; Kohn, W. J Phys Rev B 1964, 136, 864.
45. Kohn, W.; Sham, L. J Phys Rev A 1965, 140, 1133.
46. Chen, H. PhD thesis, Department of Physics and Astronomy, Louisiana State University, 1988 (unpublished).
47. Chen, H.; Callaway, J.; Misra, P. K. Phys Rev B 1988, 38, 195.
48. Chen, H.; Callaway, J.; Misra, P. K. Phys Rev B 1991, 44, 2289.
49. Zheng, H. PhD thesis, Department of Physics and Astronomy, Louisiana State University, 1993 (unpublished).
50. Zheng, H.; He, J. J Tongji Univ 2001, 29, 593 (in Chinese).
51. Xu, W.; Zheng, H. J Tongji Univ 2003, 31, 374 (in Chinese).
52. Lin, S.; Zheng, H. J Tongji Univ 2004, 32, 551 (in Chinese).
53. Hao, J.; Zheng, H. Acta Phys Sin 2004, 53, 1044 (in Chinese).
54. Zheng, H.; Hao, J. Chin Phys 2005, 14, 529.
55. Guillot, B. J Mol Liq 2002, 101, 219.
56. Rick, S. W. J Chem Phys 2001, 114, 2276.
57. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B. Ed.; Reidel: Dordrecht, 1981; p. 331.
58. Robinson, G. W.; Zhu, S.-B.; Singh, S.; Evans, M. W. Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies; World Scientific: Singapore, 1996.