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Journal of Theoretical and Computational Chemistry

Volumn 9, Issue 3, 2010, Pages 543-559

Supplementing the pbsa approach with quantum mechanics to study the binding between cdk2 and n2-substituted o6- cyclohexylmethoxyguanine inhibitors

(6) Shi, Juying a Lu, Zhuan a Zhang, Qianling a Wang, Mingliang a Wong, Chung F b Liu, Jianhong a

a SHENZHEN UNIVERSITY (China)

b UNIVERSITY OF MISSOURI ST LOUIS (United States)

Author keywords

binding affinity; CDK2; density functional theory; PBSA; quantum mechanics

Indexed keywords

EID: 77955232886 PISSN: 02196336 EISSN: None Source Type: Journal
DOI: 10.1142/S0219633610005876 Document Type: Article

Times cited : (11)

References (51)

1
- 0004195760
- University of California, San Francisco
- Case DA, Pearlman DA, Caldwell JW, Cheatham TE, Wang J, Ross WS, Simmerling C, Darden T, Merz KM, Stanton RV, Cheng A, Vincent JJ, Crowley M, Tsui V, Gohlke H, Radmer R, Duan Y, Pitera J, Massova I, Seibel GL, Singh UC, Weiner P, Kollman PA, AMBER 7, University of California, San Francisco (2002).
- (2002) AMBER 7
- Case, D.A.¹ Pearlman, D.A.² Caldwell, J.W.³ Cheatham, T.E.⁴ Wang, J.⁵ Ross, W.S.⁶ Simmerling, C.⁷ Darden, T.⁸ Merz, K.M.⁹ Stanton, R.V.¹⁰ Cheng, A.¹¹ Vincent, J.J.¹² Crowley, M.¹³ Tsui, V.¹⁴ Gohlke, H.¹⁵ Radmer, R.¹⁶ Duan, Y.¹⁷ Pitera, J.¹⁸ Massova, I.¹⁹ Seibel, G.L.²⁰ more..

2
- 84986512474
- Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M, J Comput Chem 4:187, 1983.
- (1983) J Comput Chem , vol.4 , pp. 187
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

3
- 0027385177
- Shoichet BK, Kuntz ID, Protein Eng 6:723, 1993.
- (1993) Protein Eng , vol.6 , pp. 723
- Shoichet, B.K.¹ Kuntz, I.D.²

4
- 11644261806
- Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ, J Comput Chem 19:1639, 1998.
- (1998) J Comput Chem , vol.19 , pp. 1639
- Morris, G.M.¹ Goodsell, D.S.² Halliday, R.S.³ Huey, R.⁴ Hart, W.E.⁵ Belew, R.K.⁶ Olson, A.J.⁷

5
- 0017100947
- Warshel A, Levitt M, J Mol Biol 103:227, 1976.
- (1976) J Mol Biol , vol.103 , pp. 227
- Warshel, A.¹ Levitt, M.²

6
- 84962367344
- Gao J, Rev Comput Chem 7:119.
- Rev Comput Chem , vol.7 , pp. 119
- Gao, J.¹

7
- 0442279531
- Pu J, Truhlar DG, Gao J, J Phys Chem A 108:632, 2004.
- (2004) J Phys Chem A , vol.108 , pp. 632
- Pu, J.¹ Truhlar, D.G.² Gao, J.³

8
- 3142766126
- Pu J, Gao J, Truhlar DG, J Phys Chem A 108:5454, 2004.
- (2004) J Phys Chem A , vol.108 , pp. 5454
- Pu, J.¹ Gao, J.² Truhlar, D.G.³

9
- 33845569858
- Major DT, Gao J, J Am Chem Soc 128:16345, 2006.
- (2006) J Am Chem Soc , vol.128 , pp. 16345
- Major, D.T.¹ Gao, J.²

10
- 0001582558
- Zhang Y, Lee T, Yang W, J Chem Phys 110:46, 1999.
- (1999) J Chem Phys , vol.110 , pp. 46
- Zhang, Y.¹ Lee, T.² Yang, W.³

11
- 84986513644
- Field MJ, Bash PA, Karplus M, J Comput Chem 11:700, 1990.
- (1990) J Comput Chem , vol.11 , pp. 700
- Field, M.J.¹ Bash, P.A.² Karplus, M.³

12
- 3142748331
- Wang M, Lu Z, Yang W, J Chem Phys 121:101, 2004.
- (2004) J Chem Phys , vol.121 , pp. 101
- Wang, M.¹ Lu, Z.² Yang, W.³

13
- 34547853504
- Wang M, Lu Z, Yang W, J Chem Phys 124:124516, 2006.
- (2006) J Chem Phys , vol.124 , pp. 124516
- Wang, M.¹ Lu, Z.² Yang, W.³

14
- 33846426835
- Alzate-Morales JH, Contreras R, Soriano A, Tünon I, Silla E, Biophys J 92:430, 2007.
- (2007) Biophys J , vol.92 , pp. 430
- Alzate-Morales, J.H.¹ Contreras, R.² Soriano, A.³ Tünon, I.⁴ Silla, E.⁵

15
- 11144235131
- Hensen C, Hermann J, Nam K, Ma S, Gao J, Höltje HD, J Med Chem 47: 6673, 2004.
- (2004) J Med Chem , vol.47 , pp. 6673
- Hensen, C.¹ Hermann, J.² Nam, K.³ Ma, S.⁴ Gao, J.⁵ Höltje, H.D.⁶

16
- 33846191945
- Wang M, Wong C, J Chem Phys 126:26101, 2007.
- (2007) J Chem Phys , vol.126 , pp. 26101
- Wang, M.¹ Wong, C.²

17
- 20344362412
- Gräter F, Schwarzl SM, Dejaegere A, Fischer S, Smith JC, J Phys Chem B 109:10474, 2005.
- (2005) J Phys Chem B , vol.109 , pp. 10474
- Gräter, F.¹ Schwarzl, S.M.² Dejaegere, A.³ Fischer, S.⁴ Smith, J.C.⁵

18
- 4043162081
- Xiang Y, Zhang DW, Zhang JZH, J Comput Chem 25:1431, 2004.
- (2004) J Comput Chem , vol.25 , pp. 1431
- Xiang, Y.¹ Zhang, D.W.² Zhang, J.Z.H.³

19
- 4143088551
- Gao A, Zhang D, Zhang JZH, Zhang YK, Chem Phys Lett 394:293, 2004.
- (2004) Chem Phys Lett , vol.394 , pp. 293
- Gao, A.¹ Zhang, D.² Jzh, Z.³ Zhang, Y.K.⁴

20
- 12344257976
- Mei Y, Zhang D, Zhang JZH, J Phys Chem A 109:2, 2005.
- (2005) J Phys Chem A , vol.109 , pp. 2
- Mei, Y.¹ Zhang, D.² Jzh, Z.³

21
- 22944470256
- He X, Zhang JZH, J Chem Phys 122:031103, 2004.
- (2004) J Chem Phys , vol.122 , pp. 031103
- He, X.¹ Jzh, Z.²

22
- 34548090718
- Chen X, Zhang Y, Zhang JZH, J Chem Phys 122:184105, 2005.
- (2005) J Chem Phys , vol.122 , pp. 184105
- Chen, X.¹ Zhang, Y.² Jzh, Z.³

23
- 11144282711
- Fukuzawa K, Kitaura K, Uebayasi M, Nakata K, Kaminuma T, Nakano T, J Comput Chem 26:1, 2004.
- (2004) J Comput Chem , vol.26 , pp. 1
- Fukuzawa, K.¹ Kitaura, K.² Uebayasi, M.³ Nakata, K.⁴ Kaminuma, T.⁵ Nakano, T.⁶

24
- 58149241004
- Komeiji Y, Ishikawa T, Mochizuki Y, Yamataka H, Nakano T, J Comput Chem 30: 40, 2009.
- (2009) J Comput Chem , vol.30 , pp. 40
- Komeiji, Y.¹ Ishikawa, T.² Mochizuki, Y.³ Yamataka, H.⁴ Nakano, T.⁵

25
- 57749085330
- Okiyama Y, Watanabe H, Fukuzawa K, Nakano T, Mochizuki Y, Ishikawa T, Ebina K, Tanaka S, Chem Phys Lett 467:417, 2009.
- (2009) Chem Phys Lett , vol.467 , pp. 417
- Okiyama, Y.¹ Watanabe, H.² Fukuzawa, K.³ Nakano, T.⁴ Mochizuki, Y.⁵ Ishikawa, T.⁶ Ebina, K.⁷ Tanaka, S.⁸

26
- 61949434712
- Taguchi N, Mochizuki Y, Nakano T, Amari S, Fukuzawa K, Ishikawa T, Sakurai M, Tanaka S, J Phys Chem B 113:1153, 2009.
- (2009) J Phys Chem B , vol.113 , pp. 1153
- Taguchi, N.¹ Mochizuki, Y.² Nakano, T.³ Amari, S.⁴ Fukuzawa, K.⁵ Ishikawa, T.⁶ Sakurai, M.⁷ Tanaka, S.⁸

27
- 0000721543
- Kitaura K, Ikeo E, Asada T, Nakano T, Uebayasi M, Chem Phys Lett 313:701, 1999.
- (1999) Chem Phys Lett , vol.313 , pp. 701
- Kitaura, K.¹ Ikeo, E.² Asada, T.³ Nakano, T.⁴ Uebayasi, M.⁵

28
- 33747461412
- Heady L, Fernandez-Serra M, Mancera RL, Joyce S, Venkitaraman AR, Artacho E, Skylaris C, Ciacchi L, Payne MC, J Med Chem 49:5141, 2006.
- (2006) J Med Chem , vol.49 , pp. 5141
- Heady, L.¹ Fernandez-Serra, M.² Mancera, R.L.³ Joyce, S.⁴ Venkitaraman, A.R.⁵ Artacho, E.⁶ Skylaris, C.⁷ Ciacchi, L.⁸ Payne, M.C.⁹

29
- 22244451417
- Raha K, Merz KM, J Med Chem 48:4558, 2005.
- (2005) J Med Chem , vol.48 , pp. 4558
- Raha, K.¹ Merz, K.M.²

30
- 0001499720
- van der Vaart A, Valentin Gogonea V, Steven L, Dixon SL, Kenneth M, Merz Jr KM, J Comput Chem 21:1494, 2000.
- (2000) J Comput Chem , vol.21 , pp. 1494
- Van Der Vaart, A.¹ Valentin Gogonea, V.² Steven, L.³ Dixon, S.L.⁴ Kenneth, M.⁵ Merz Jr., K.M.⁶

31
- 0032711930
- Monard G, Merz Jr KM, Acc Chem Res 32:904, 1999.
- (1999) Acc Chem Res , vol.32 , pp. 904
- Monard, G.¹ Merz Jr., K.M.²

32
- 77955251837
- Merz Jr KM, Encyclopedia Comput Chem 1:761, 1998.
- (1998) Encyclopedia Comput Chem , vol.1 , pp. 761
- Merz Jr., K.M.¹

33
- 0035312820
- Suarez D, Gogonea V, van der Vaart A, Merz Jr KM, Curr Opin Struct Biol 11:217, 2001.
- (2001) Curr Opin Struct Biol , vol.11 , pp. 217
- Suarez, D.¹ Gogonea, V.² Van Der Vaart, A.³ Merz Jr., K.M.⁴

34
- 0028931265
- Morgan DO, Nature 374:131, 1995.
- (1995) Nature , vol.374 , pp. 131
- Morgan, D.O.¹

35
- 14544270984
- Loog M, Morgan DM, Nature 434:104, 2005.
- (2005) Nature , vol.434 , pp. 104
- Loog, M.¹ Morgan, D.M.²

36
- 0033605643
- Brown NR, Noble MEM, Lawrie AM, Morris MC, Tunnah P, Davita D, Johnson LN, Endicott JA, J Biol Chem 274:8746, 1999.
- (1999) J Biol Chem , vol.274 , pp. 8746
- Brown, N.R.¹ Mem, N.² Lawrie, A.M.³ Morris, M.C.⁴ Tunnah, P.⁵ Davita, D.⁶ Johnson, L.N.⁷ Endicott, J.A.⁸

37
- 0029767016
- Russo AA, Jeffrey PD, Pavletich NP, Nat Struct Biol 3:696, 1996.
- (1996) Nat Struct Biol , vol.3 , pp. 696
- Russo, A.A.¹ Jeffrey, P.D.² Pavletich, N.P.³

38
- 1642323740
- Noble MEM, Endicott JA, Johnson LN, Science 303:1800, 2004.
- (2004) Science , vol.303 , pp. 1800
- Mem, N.¹ Endicott, J.A.² Johnson, L.N.³

39
- 0038245253
- Huwe A, Mazitschek R, Giannis A, Angew Chem Int Ed 42:2122, 2003.
- (2003) Angew Chem Int Ed , vol.42 , pp. 2122
- Huwe, A.¹ Mazitschek, R.² Giannis, A.³

40
- 0035743983
- Wadler S, Drug Resist Updates 4:347, 2001.
- (2001) Drug Resist Updates , vol.4 , pp. 347
- Wadler, S.¹

41
- 0038052805
- Vermeulen K, Van Bockstaele DR, Berneman ZN, Cell Proliferation 36:131, 2003.
- (2003) Cell Proliferation , vol.36 , pp. 131
- Vermeulen, K.¹ Van Bockstaele, D.R.² Berneman, Z.N.³

42
- 0034721195
- Arris CE, Boyle FT, Calvert AH, Curtin NJ, Endicott JA, Garman EF, Gibson AE, Golding BT, Grant S, Griffin RJ, Jewsbury P, Johnson LN, Lawrie AM, Newell RR, Noble MEM, Sausville EA, Schultz R, Yu W, J Med Chem 43:2797, 2000.
- (2000) J Med Chem , vol.43 , pp. 2797
- Arris, C.E.¹ Boyle, F.T.² Calvert, A.H.³ Curtin, N.J.⁴ Endicott, J.A.⁵ Garman, E.F.⁶ Gibson, A.E.⁷ Golding, B.T.⁸ Grant, S.⁹ Griffin, R.J.¹⁰ Jewsbury, P.¹¹ Johnson, L.N.¹² Lawrie, A.M.¹³ Newell, R.R.¹⁴ Noble, M.E.M.¹⁵ Sausville, E.A.¹⁶ Schultz, R.¹⁷ Yu, W.¹⁸

43
- 0036785882
- Davies TG, Bentley J, Arris CE, Boyle FT, Curtin NJ, Endicott JA, Gibson AE, Golding BT, Griffin RJ, Hardcastle IR, Jewsbury P, Johnson LN, Mesguiche V, Newell DR, Noble MEM, Tucker JA, Wang L, Whitfield HJ, Nat Struct Biol 9:745, 2002.
- (2002) Nat Struct Biol , vol.9 , pp. 745
- Davies, T.G.¹ Bentley, J.² Arris, C.E.³ Boyle, F.T.⁴ Curtin, N.J.⁵ Endicott, J.A.⁶ Gibson, A.E.⁷ Golding, B.T.⁸ Griffin, R.J.⁹ Hardcastle, I.R.¹⁰ Jewsbury, P.¹¹ Johnson, L.N.¹² Mesguiche, V.¹³ Newell, D.R.¹⁴ Mem, N.¹⁵ Tucker, J.A.¹⁶ Wang, L.¹⁷ Whitfield, H.J.¹⁸

44
- 0037171091
- Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordej́on P, Śanchez-Portal D, J Phys Condens Matter 14:2745, 2002.
- (2002) J Phys Condens Matter , vol.14 , pp. 2745
- Soler, J.M.¹ Artacho, E.² Gale, J.D.³ García, A.⁴ Junquera, J.⁵ Ordej́on, P.⁶ Śanchez-Portal, D.⁷

45
- 43049102068
- Artacho E, Anglada E, Dieguez O, Gale JD, García A, Junquera J, Martin M, Ordej́on P, Pruneda JM, Śanchez-Portal D, Soler JM, J Phys Condens Matter 20:064208, 2008.
- (2008) J Phys Condens Matter , vol.20 , pp. 064208
- Artacho, E.¹ Anglada, E.² Dieguez, O.³ Gale, J.D.⁴ García, A.⁵ Junquera, J.⁶ Martin, M.⁷ Ordej́on, P.⁸ Pruneda, J.M.⁹ Śanchez-Portal, D.¹⁰ Soler, J.M.¹¹

46
- 3142580855
- Hardcastle IR, Arris CE, Bentley J, Boyle FT, Chen Y, Curtin NJ, Endicott JA, Gibson AE, Golding BT, Griffin RJ, Jewsbury P, Menyerol J, Mesguiche V, Newell DR, Noble MEM, Pratt DJ, Wang L, Whitfield HJ, J Med Chem 47:3710, 2004.
- (2004) J Med Chem , vol.47 , pp. 3710
- Hardcastle, I.R.¹ Arris, C.E.² Bentley, J.³ Boyle, F.T.⁴ Chen, Y.⁵ Curtin, N.J.⁶ Endicott, J.A.⁷ Gibson, A.E.⁸ Golding, B.T.⁹ Griffin, R.J.¹⁰ Jewsbury, P.¹¹ Menyerol, J.¹² Mesguiche, V.¹³ Newell, D.R.¹⁴ Noble, M.E.M.¹⁵ Pratt, D.J.¹⁶ Wang, L.¹⁷ Whitfield, H.J.¹⁸

47
- 84962363843
- University of California, San Diego, CA
- Briggs JM, Madura JD, Davis ME, Gilson MK, Antosiewicz J, Luty BA, Wade RC, Bagheri B, Ilin A, McCammon JA, UHBD, University of California, San Diego, CA, http://mccammon.ucsd.edu/uhbd.html.
- UHBD
- Briggs, J.M.¹ Madura, J.D.² Davis, M.E.³ Gilson, M.K.⁴ Antosiewicz, J.⁵ Luty, B.A.⁶ Wade, R.C.⁷ Bagheri, B.⁸ Ilin, A.⁹ McCammon, J.A.¹⁰

48
- 84986524546
- Davis ME, McCammon JA, J Comput Chem 11:401, 1990.
- (1990) J Comput Chem , vol.11 , pp. 401
- Davis, M.E.¹ McCammon, J.A.²

49
- 84961987018
- Wang ML, Wong CF, J Phys Chem A 110:4873, 2006.
- (2006) J Phys Chem A , vol.110 , pp. 4873
- Wang, M.L.¹ Wong, C.F.²

50
- 84962459651
- Wang ML, Wong CF, Liu JH, Zhang PX, Chem Phys Lett 442:464, 2007.
- (2007) Chem Phys Lett , vol.442 , pp. 464
- Wang, M.L.¹ Wong, C.F.² Liu, J.H.³ Zhang, P.X.⁴

51
- 20544433165
- Bondi A, J Chem Phys 68:441, 1964.
- (1964) J Chem Phys , vol.68 , pp. 441
- Bondi, A.¹

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