Citation: ZHAN Chang-Guo. Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 1-10. doi: 10.3866/PKU.WHXB20110101 shu

Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model

ZHAN Chang-Guo

1.
Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, Kentucky 40536, USA

Received Date: 16 September 2010
Available Online: 15 November 2010
Fund Project: The project was supported by the National Institutes of Health (grantsR01DA013930,R01DA025100,R01DA021416, andRC1MH088480) (grantsR01DA013930,R01DA025100,R01DA021416, andRC1MH088480) s Drug Discovery Foundation (ADDA) (ADDA)Institute for the Study ofAging (ISOA) (ISOA)

This is a brief review of some recent progress in the development and application of firstprinciples electronic structure approaches for molecules in solution. In particular, it accounts for the background, theoretical features, and representative applications of a recently developed, truly accurate continuum solvation model which is known as Surface and Volume Polarization for Electrostatics (SVPE) or Fully Polarizable Continuum Model (FPCM) in literature. The FPCM-based first-principles electronic structure approaches have been widely employed to study a variety of chemical and biochemical problems and serve as an integrated part of various computational protocols for rational drug design. Some perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.
- Solvation,
- Solvent effect,
- Electronic structure theory,
- Continuum model
1. [1]
  
  1. Rivail, J. L.; Rinaldi, D. Computational chemistry: reviews of current trends. Leszczynski, J. Ed. Singapore:World Scientific, 1996:Vol.1, p139
2. [2]
  2. Orozco, M.; Luque, F. J. Chem. Rev., 2000, 100: 4187
3. [3]
  3. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev., 2005, 105: 2999
4. [4]
  4. Cramer, C. J.;Truhlar, D. G.Acc. Chem. Res., 2009, 42: 493
5. [5]
  5. Bandyopadhyay, P.; rdon, M. S. J. Chem. Phys., 2000, 113, 1104
6. [6]
  6. Zhan, C. G.; Landry, D.W.; Ornstein, R. L. J. Am. Chem. Soc., 2000, 122: 1522
7. [7]
  7. Zhan, C. G.; Landry, D.W.; Ornstein, R. L. J. Am. Chem. Soc., 2000, 122: 2621
8. [8]
  8. Gronert, S.; Pratt, L. M.; Mogali, S. J. Am. Chem. Soc., 2001, 123: 3081
9. [9]
  9. Clementi, E. Computational aspects of large chemical systems. Berlin: Springer, 1980
10. [10]
  10. Gao, J.; Xia, X. F. Science, 1992, 258: 631
11. [11]
  11. Vreven,T.; Morokuma, K. J. Chem. Phys., 2000, 113: 2969
12. [12]
  12. Cui, Q.; Karplus, M. J. Chem. Phys., 2000, 112: 1133
13. [13]
  13. Florian, J.;Warshel,A. J. Phys. Chem. B, 1997, 101: 5583
14. [14]
  14. Broo,A.; Pearl, G.; Zerner, M. C. J. Phys. Chem.A, 1997, 101: 2478
15. [15]
  15. Jung,Y.; Ho Choi, C. H.; rdon, M. S. J. Phys. Chem. B, 2001, 105: 4039
16. [16]
  16. Hori,T.;Takahashi, H.; Nakano, M.; Nitta,T.;Yang,W. Chem. Phys. Lett., 2006, 419: 240
17. [17]
  17. Acevedo, O.; Jorgensen,W. L. Acc. Chem. Res., 2010, 43: 142
18. [18]
  18. Tomasi, J.; Persico, M. Chem. Rev., 1994, 94: 2027
19. [19]
  19. Cramer, C. J.;Truhlar, D. G. Chem. Rev., 1999, 99: 2161
20. [20]
  20. Kinoshita, M.; Hirata, F. J. Chem. Phys., 1996, 104: 8807
21. [21]
  21. Palmer, D. S.; Sergiievskyi,V. P.; Jensen, F.; Fedorov, M.V. J. Chem. Phys., 2010, 133: 044104
22. [22]
  22. Miyata,T.; Ikuta,Y.; Hirata, F. J. Chem. Phys., 2010, 133: 044114
23. [23]
  23. Chen,W.; rdon, M. S. J. Chem. Phys., 1996, 105: 11081
24. [24]
  24. Kerdcharoen,T.; Morokuma, K. Chem. Phys. Lett., 2002, 355: 257
25. [25]
  25. Kerdcharoen,T.; Morokuma, K. J. Chem. Phys., 2003, 118: 8856
26. [26]
  26. Hou, G.; Zhu, X.; Cui, Q. J. Chem. Theory Comput., 2010, 6: 2303
27. [27]
  27. Heard, G. L.;Yates, B. F. J. Comput. Chem., 1996, 17: 1444
28. [28]
  28. Cossi, M.; Barone,V.; Cammi, R.;Tomasi, J. Chem. Phys. Lett., 1996, 255: 327
29. [29]
  29. Foresman, J. B.; Keith,T. A.;Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem., 1996, 100: 16098
30. [30]
  30. Cancès, E.; Mennucci, B.;Tomasi, J. J. Chem. Phys., 1997, 107: 3032
31. [31]
  31. Tomasi, J.; Mennucci, B.; Cances, E. J. Mol. Struct. -Theochem, 1999, 464: 211
32. [32]
  32. Klamt,A.; Jonas,V. J. Chem. Phys., 1996, 105: 9972
33. [33]
  33. Barone,V.; Cossi, M., J. Phys. Chem.A, 1998, 102: 1995
34. [34]
  34. Zhan, C. G.; Bentley, J.; Chipman, D. M. J. Chem. Phys., 1998, 108: 177
35. [35]
  35. Zhan, C. G.; Chipman, D. M. J. Chem. Phys., 1998, 109: 10543
36. [36]
  36. Zhan, C. G.; Chipman, D. M. J. Chem. Phys., 1999, 110: 1611
37. [37]
  37. Zhan, C. G.; Landry, D.W.; Ornstein, R. L. J. Phys. Chem.A, 2000, 104: 7672
38. [38]
  38. Zhan, C. G.; Norberto de Souza, O.; Rittenhouse, R.; Ornstein, R. L. J. Am. Chem. Soc., 1999, 121: 7279
39. [39]
  39. Zhan, C. G.; Zheng, F. J. Am. Chem. Soc., 2001, 123: 2835
40. [40]
  40. Zhan, C. G.; Landry, D.W. J. Phys. Chem.A, 2001, 105: 1296
41. [41]
  41. Zhan, C. G.; Niu, S.; Ornstein, R. L. J. Chem. Soc. Perkin Trans. 2, 2001: 23
42. [42]
  42. Zheng, F.; Zhan, C. G.; Ornstein, R. L. J. Chem. Soc. Perkin Trans. 2, 2001: 2355
43. [43]
  43. Zhan, C. G.; Dixon, D.A. J. Phys. Chem.A, 2001, 105: 11534
44. [44]
  44. Dixon, D.A.; Feller, D.; Zhan, C. G.; Francisco, J. S. J. Phys. Chem. A, 2002, 106: 3191
45. [45]
  45. Zheng, F.; Zhan, C. G.; Ornstein, R. L. J. Phys. Chem. B, 2002, 106: 717
46. [46]
  46. Zhan, C. G.; Dixon, D.A. J. Phys. Chem.A, 2002, 106: 9737
47. [47]
  47. Zhan, C. G.; Dixon, D.A.; Sabri, M. I.; Kim, M. S.; Spencer, P. S. J. Am. Chem. Soc., 2002, 124: 2744
48. [48]
  48. Zhan, C. G.; Dixon, D.A. J. Phys. Chem. B, 2003, 107: 4403
49. [49]
  49. Dixon, D.A.; Feller, D.; Zhan, C. G.; Francisco, S. F. Int. J. Mass Spectrom., 2003, 227: 421
50. [50]
  50. Zhan, C. G.; Dixon, D.A.; Spencer, P. S. J. Phys. Chem. B, 2003, 107: 2853
51. [51]
  51. Chen, X.; Zhan, C. G. J. Phys. Chem.A, 2004, 108: 3789
52. [52]
  52. Chen, X.; Zhan, C. G. J. Phys. Chem.A, 2004, 108: 6407
53. [53]
  53. Zhan, C. G.; Spencer, P. S.; Dixon, D.A. J. Phys. Chem. B, 2004, 108: 6098
54. [54]
  54. Zhan, C. G.; Dixon, D.A. J. Phys. Chem.A, 2004, 108: 2020
55. [55]
  55. Zhan, C. G.; Deng, S. X.; Skiba, J. G.; Hayes, B.A.;Tschampel, S. M.; Shields, G. C.; Landry, D.W. J. Comput. Chem., 2005, 26: 980
56. [56]
  56. Xiong,Y.; Zhan, C. G. J. Phys. Chem.A, 2006, 110: 12644
57. [57]
  57. Lu, H.-T.; Chen, X.; Zhan, C. G. J. Phys. Chem. B, 2007, 111: 10599
58. [58]
  58. Chen, X.; Zhan, C. G. J. Phys. Chem. B, 2008, 112: 16851
59. [59]
  59. Zheng, F.; Dwoskin, L. P.; Crooks, P. A.; Zhan, C. G. Theo. Chem. Acc., 2009, 124: 269
60. [60]
  60. Chipman, D. M. J. Chem. Phys., 1999, 110: 8012
61. [61]
  61. Chipman, D. M. J. Chem. Phys., 2000, 112: 5558
62. [62]
  62. Chipman, D. M. Theo. Chem. Acta, 2002, 107: 80
63. [63]
  63. Chipman, D. M. Theo. Chem. Acta, 2004, 111: 61
64. [64]
  64. Xiong,Y.; Zhan, C. G. J. Org. Chem., 2004, 69: 8451
65. [65]
  65. Dejaegere, A.; Karplus, M. J. Am. Chem. Soc., 1993, 115: 5316
66. [66]
  66. Schmidt, M.W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S.T.; rdon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.;Windus, T. L.; Dupuis, M.; Mont mery, J. A. J. Comput. Chem., 1993, 14: 1347
67. [67]
  67. Vilkas, M. J.; Zhan, C. G. J. Chem. Phys., 2008, 129: 194109
68. [68]
  68. Frisch, M. J.;Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03. Revision C.02.Wallingford, CT: Gaussian Inc., 2004
69. [69]
  69. Cramer, C. J.;Truhlar, D. G.Acc. Chem. Res., 2008, 41: 760
70. [70]
  70. Liu, J.; Kelly, C. P.; ren,A. C.; Marenich,A.V.; Cramer, C. J.; Truhlar, D. G.; Zhan, C. G. J. Chem. Theory Comput., 2010, 6: 1109
71. [71]
  71. Kelly, C. P.; Cramer, C. J.;Truhlar, D. G. J. Chem. Theory Comput., 2005, 1: 1133
72. [72]
  72. ?lebocka-Tilk,H.; Sauriol, F.;Monette,M.;Brown,R. S. Can. J. Chem., 2002, 80: 1343
73. [73]
  73. Bolton, P. D.Aust. J. Chem., 1966, 19: 1013
74. [74]
  74. Bolton, P. D.; Jackson, G. L. Aust. J. Chem., 1971, 24: 969
75. [75]
  75. Guthrie, J. P. J. Am. Chem. Soc., 1974, 96: 3608
76. [76]
  76. Conway, B. E. Ionic hydration in chemistry and biophysics. New York: Elsevier, 1981
77. [77]
  77. Marcus,Y. Ion salvation. NewYork:Wiley, 1985
78. [78]
  78. Hille, B. Ionic channels of excitable membranes. 2nd ed. Sunderland, MA: Sinauer, 1992
79. [79]
  79. Franks, N. P.; Lieb,W. R. Nature, 1997, 389: 334
80. [80]
  80. Gunshin, H.; Mackenzie, B.; Berger, U.V.; Gunshin,Y.; Romero, M. F.; Boron,W. F.; Nussberger, S.; llan, J. L.; Hediger, M.A. Nature, 1997, 388: 482
81. [81]
  81. Doyle, D.A.; Cabral, J. M.; Pfuetzner, R.A.; Kuo,A.; Gulbis, J. M.; Cohen, S. L.; Chait, B.T.; MacKinnon, R. Science, 1998, 280: 69
82. [82]
  82. MacKinnon, R.; Cohen, S. L.; Kuo,A.; Lee, A.; Chait, B.T. Science, 1998, 280: 106
83. [83]
  83. Nakamura,T.;Akutagawa,T.; Honda, K.; Underhill,A. E.; Coomber,A.T.; Friend, R. H. Nature, 1998, 394: 159
84. [84]
  84. Roux, B.; MacKinnon, R. Science, 1999, 285: 100
85. [85]
  85. Wu, K.; Iedema, M. J.; Cowin, J. P. Science, 1999, 286: 2482
86. [86]
  86. Anson, L. Nature, 1999, 402: 739
87. [87]
  87. MacFarlane, D. R.; Huang, J.; Forsyth, M. Nature, 1999, 402: 792
88. [88]
  88. Kolbe, M.; Besir, H.; Essen, L. O.; Oesterhelt, D. Science, 2000, 288: 1390
89. [89]
  89. Weber, J. M.; Kelley, J. A.; Nielsen, S. B.;Ayotte, P.; Johnson, M.A. Science, 2000, 287: 2461
90. [90]
  90. Aqvist, J.; Luzhkov,V. Nature, 2000, 404: 881
91. [91]
  91. Williams, K.A. Nature, 2000, 403: 112
92. [92]
  92. Pasquarello, A.; Petri, I.; Salmon, P. S.; Parisel, O.; Car, R.; Tóth, é.; Powell, D. H.; Fischer, H. E.; Helm, L.; Merbach,A. Science, 2001, 291: 856
93. [93]
  93. Kielpinski, D.; Meyer,V.; Rowe, M.A.; Sackett, C.A.; Itano,W. M.; Monroe, C.;Wineland, D. J. Science, 2001, 291: 1013
94. [94]
  94. Kropman, M. F.; Bakker, H. J. Science, 2001, 291: 2118
95. [95]
  95. Mejias, J. A.; La , S. J. Chem. Phys., 2000, 113: 7306
96. [96]
  96. Friedman, H. L.; Krishnan,V.V.Water:Acomprehensive treatise. NewYork: Plenum, 1973
97. [97]
  97. Zhu,T.; Li, J.; Hawkins, G. D.; Cramer, C. J.;Truhlar, D. G. J. Chem. Phys. 1998, 109: 9117
98. [98]
  98. Tissandier, M. D.; Cowen, K.A.; Feng,W.Y.; Gundlach, E.; Cohen, M. H.; Earhart,A. D.; Coe, J.V. J. Phys. Chem.A, 1998, 102: 7787; 1998, 102: 9308 (correction)
99. [99]
  99. Mallard,W. G.; Linstrom, P. J. Eds. NIST chemistry webbook, NIST standard reference database number 69, February 2000. Gaithersburg, MD: National Institute of Standards andTechnology, 2000 (http://webbook.nist. v)
100. [100]
  100. Ruscic, B.; Feller, D.; Dixon, D.A.; Peterson, K.A.; Harding, L. B.;Asher, R. L.;Wagner,A. F. J. Phys. Chem.A, 2001, 105: 1
101. [101]
  101. Ruscic, B.;Wagner,A. F.; Harding, L. B.;Asher, R. L.; Feller, D.; Dixon, D.A.; Peterson, K.A.; Song,Y.; Qian, X.; Ng, C.Y.; Liu, J.; Chen,W.; Schwenke, D.W. J. Phys. Chem.A, 2002, 106: 2727
102. [102]
  102. Huang, X.; Zheng, F.; Crooks, P. A.; Dwoskin, L. P.; Zhan, C. G. J. Am. Chem. Soc., 2005, 127: 14401
103. [103]
  103. Huang, X.; Zheng, F.; Chen, X.; Crooks, P. A.; Dwoskin, L. P.; Zhan, C. G. J. Med. Chem., 2006, 49: 7661
104. [104]
  104. Huang, X.; Zheng, F.; Stokes, C.; Papke, R. L.; Zhan, C. G. J. Med. Chem., 2008, 51: 6293
105. [105]
  105. Huang, X.; Zheng, F.; Zhan, C. G. J. Am. Chem. Soc., 2008, 130: 16691
106. [106]
  106. Pan,Y.; Gao, D.; Zhan, C. G. J. Am. Chem. Soc., 2008, 130: 5140
107. [107]
  107. Zhan, C. G.; Zheng, F.; Landry, D.W. J. Am. Chem. Soc., 2003, 125: 2462
108. [108]
  108. Hamza,A.; Cho, H.;Tai, H. H.; Zhan, C. G. J. Phys. Chem. B, 2005, 109: 4776
109. [109]
  109. Gao, D.; Zhan, C. G. J. Phys. Chem. B, 2005, 109: 23070
110. [110]
  110. Zhan, C. G.; Gao, D. Biophysical Journal, 2005, 89: 3863
111. [111]
  111. Liu, J.; Hamza,A.; Zhan, C. G. J. Am. Chem. Soc., 2009, 131: 11964
112. [112]
  112. Gao, D.; Zhan, C. G. Proteins, 2006, 62: 99
113. [113]
  113. Pan,Y.; Gao, D.;Yang,W.; Cho, H.;Yang, G. F.;Tai, H. H.; Zhan, C. G. Proc. Natl. Acad. Sci. U. S.A., 2005, 102: 16656
114. [114]
  114. Gao, D.; Cho, H.;Yang,W.; Pan,Y.;Yang, G. F.;Tai, H. H.; Zhan, C. G.Angew. Chem. Int. Edit., 2006, 45: 653
115. [115]
  115. Pan,Y.; Gao, D.;Yang,W.; Cho, H.; Zhan, C. G. J. Am. Chem. Soc., 2007, 129: 13537
116. [116]
  116. Zheng, F.;Yang,W.; Ko, M. C.; Liu, J.; Cho, H.; Gao, D.;Tong, M.;Tai, H.-H.;Woods, J. H.; Zhan, C. G. J. Am. Chem. Soc., 2008, 130: 12148
117. [117]
  117. Yang,W.; Pan,Y.; Fang, L.; Gao, D.; Zheng, F.; Zhan, C. G. J. Phys. Chem. B, 2010, 114: 10889
118. [118]
  118. Yang,W.; Pan,Y.; Zheng, F.; Cho, H.;Tai, H. H.; Zhan, C. G. Biophysical Journal, 2009, 96: 1931
119. [119]
  119. Zheng, F.; Zhan, C. G. Org. Biomol. Chem., 2008, 6: 836
120. [120]
  120. Zheng, F.; Zhan, C. G. J. Computer-Aided Mol. Design, 2008, 22: 661
121. [121]
  121. Brim, R. L.; Nance, M. R.;Youngstrom, D.W.; Narasimhan, D.; Zhan, C. G.;Tesmer, J. J. G.; Sunahara, R. K.;Woods, J. H. Mol. Pharmacol., 2010, 77: 593
122. [122]
  122. Yang,W.; Xue, L.; Fang, L.; Zhan, C. G. Chemico-Biological Interactions, 2010, 187: 148
123. [123]
  123. Gao, D.; Narasimhan, D. L.; Macdonald, J.; Ko, M. C.; Landry, D. W.;Woods, J. H.; Sunahara, R. K.; Zhan, C. G. Mol. Pharmacol., 2009, 75: 318
124. [124]
  124. Zheng, F.; Zhan, C. G. Future Med. Chem., 2009, 1: 515
125. [125]
  125. Collins, G.T.; Brim, R. L.; Narasimhan, D.; Ko, M. C.; Sunahara, R. K.; Zhan, C. G.;Woods, J. H. J. Pharm. Exp. Ther., 2009, 331: 445
126. [126]
  126. Koca, J.; Zhan, C. G.; Rittenhouse, R.; Ornstein, R. L. J. Am. Chem. Soc., 2001, 123: 817
127. [127]
  127. Xiong,Y.; Lu, H.; Li,Y.;Yang, G.; Zhan, C. G. Biophysical Journal, 2006, 91: 1858
128. [128]
  128. Xiong,Y.; Lu, H.T.; Zhan, C. G. J. Comput. Chem., 2008, 29: 1259
129. [129]
  129. Lu, H.; ren,A. C.; Zhan, C. G. J. Phys. Chem. B, 2010, 114: 7022
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16. [16]
  Yan-Rui Zhao , Jin Zhang , Shi-Kun Yan , Guang-Zhi Zhou , Ya-Hui Wang , Qi-Yue Xin , Ji-Xiang Hu . Solvent-coordination directed control of electron transfer dynamics in photoactive complexes. Chinese Journal of Structural Chemistry, 2025, 44(12): 100753-100753. doi: 10.1016/j.cjsc.2025.100753
17. [17]
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沈阳化工大学材料科学与工程学院沈阳 110142