SCOPUS 정보 검색 플랫폼

Journal of Physical Chemistry B

Volumn 113, Issue 35, 2009, Pages 11793-11799

Multiscale generalized born modeling of ligand binding energies for virtual database screening

(3) Liu, Hao Yang a Grinter, Sam Z a Zou, Xiaoqin a,b

a UNIVERSITY OF MISSOURI (United States)

b NONE (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BIOCHEMISTRY; BOLTZMANN EQUATION; DATABASE SYSTEMS; ELECTROSTATICS; LEAD ALLOYS; LIGANDS; POISSON EQUATION; SOLVATION;

ALTERNATIVE APPROACH; BINDING ENERGETICS; BORN RADII; ELECTROSTATIC CALCULATIONS; FREE STATE; GENERALIZED BORN; GENERALIZED BORN MODELS; LARGE DATABASE; LIGAND BINDING; MULTISCALES; POISSON-BOLTZMANN EQUATIONS; SECOND GROUP; SOLUTE MOLECULES; SOLVATION ENERGY; TIME CONSTRAINTS; VARIATIONAL FORM; VIRTUAL SCREENING;

BINDING ENERGY;

EID: 69549096119 PISSN: 15206106 EISSN: None Source Type: Journal
DOI: 10.1021/jp901212t Document Type: Article

Times cited : (11)

References (38)

1
- 0036680148
- Shoichet, B. K.; McGovern, S. L.; Wei, B.; Irwin, J. J. Curr. Opin. Chem. Biol. 2002, 6, 439-446
- (2002) Curr. Opin. Chem. Biol. , vol.6 , pp. 439-446
- Shoichet, B.K.¹ McGovern, S.L.² Wei, B.³ Irwin, J.J.⁴

2
- 0042353897
- Brooijmans, N.; Kuntz, I. D. Annu. Rev. Biophys. Biomol. Struct. 2003, 32, 335-373
- (2003) Annu. Rev. Biophys. Biomol. Struct. , vol.32 , pp. 335-373
- Brooijmans, N.¹ Kuntz, I.D.²

3
- 34347224684
- Gilson, M. K.; Zhou, H. Annu. Rev. Biophys. Biomol. Struct. 2007, 36, 21-42.
- (2007) Annu. Rev. Biophys. Biomol. Struct. , vol.36 , pp. 21-42
- Gilson, M.K.¹ Zhou, H.²

4
- 33646943202
- Adcock, S. A.; McCammon, J. A. Chem. Rev. 2006, 706, 1589-1615
- (2006) Chem. Rev. , vol.706 , pp. 1589-1615
- Adcock, S.A.¹ McCammon, J.A.²

5
- 0346971105
- Feig, M.; Onufriev, A.; Lee, M. S.; Im, M.; Case, D. A.; Brooks, C. L., III. J. Comput. Chem. 2004, 25, 265-284
- (2004) J. Comput. Chem. , vol.25 , pp. 265-284
- Feig, M.¹ Onufriev, A.² Lee, M.S.³ Im, M.⁴ Case, D.A.⁵ Brooks III, C.L.⁶

6
- 0037080244
- Rocchia, W.; Sridharan, S.; Nicholls, A.; Alexov, E.; Chiabrera, A.; Honig, B. J. Comput. Chem. 2002, 23, 128-137.
- (2002) J. Comput. Chem. , vol.23 , pp. 128-137
- Rocchia, W.¹ Sridharan, S.² Nicholls, A.³ Alexov, E.⁴ Chiabrera, A.⁵ Honig, B.⁶

7
- 0035964342
- Baker, N. A.; Sept, D.; Joseph, S.; Hoist, M. J.; McCammon, J. A. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 10037-10041
- (2001) Proc. Natl. Acad. Sci. U.S.A. , vol.98 , pp. 10037-10041
- Baker, N.A.¹ Sept, D.² Joseph, S.³ Hoist, M.J.⁴ McCammon, J.A.⁵

8
- 0035971738
- Grant, J. A.; Pickup, B. T.; Nicholls, A. J. Comput. Chem. 2001, 22, 608-640
- (2001) J. Comput. Chem. , vol.22 , pp. 608-640
- Grant, J.A.¹ Pickup, B.T.² Nicholls, A.³

9
- 0034863617
- Totrov, M.; Abagyan, R. Biopolym. Peptide Sci. 2001, 60, 124-133.
- (2001) Biopolym. Peptide Sci. , vol.60 , pp. 124-133
- Totrov, M.¹ Abagyan, R.²

10
- 0344778061
- Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127-6129
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 6127-6129
- Still, W.C.¹ Tempczyk, A.² Hawley, R.C.³ Hendrickson, T.⁴

11
- 0033654297
- Bashford, D.; Case, D. A. Annu. Rev. Phys. Chem. 2000, 57, 129-152
- (2000) A. Annu. Rev. Phys. Chem. , vol.57 , pp. 129-152
- Bashford, D.¹ Case, D.²

12
- 41949100049
- Chen, J.; Brooks, C. L., III.; Khandogin, J. Curr. Opin. Struct. Biol. 2008, 18, 140-148
- (2008) Curr. Opin. Struct. Biol. , vol.18 , pp. 140-148
- Chen, J.¹ Brooks III, C.L.² Khandogin, J.³

13
- 0037110472
- Onufriev, A.; Case, D. A.; Bashford, D. J. Comput. Chem. 2002, 23, 1297-1304
- (2002) J. Comput. Chem. , vol.23 , pp. 1297-1304
- Onufriev, A.¹ Case, D.A.² Bashford, D.³

14
- 0002636134
- Hawkins, G. D.; Cramer, C. J.; Truhlař, D. G. Chem. Phys. Lett. 1995, 246, 122-129
- (1995) Chem. Phys. Lett. , vol.246 , pp. 122-129
- Hawkins, G.D.¹ Cramer, C.J.² Truhlař, D.G.³

15
- 33748390341
- Hawkins, G. D.; Cramer, C. J.; Truhlař, D. G. J. Phys. Chem. 1996, 100, 19824-19839
- (1996) J. Phys. Chem. , vol.100 , pp. 19824-19839
- Hawkins, G.D.¹ Cramer, C.J.² Truhlař, D.G.³

16
- 4043171970
- Qiu, D.; Shenkin, P. S.; Hollinger, F. P.; Still, W. C. J. Phys. Chem. A 1997, 101, 3005-3014
- (1997) J. Phys. Chem. A , vol.101 , pp. 3005-3014
- Qiu, D.¹ Shenkin, P.S.² Hollinger, F.P.³ Still, W.C.⁴

17
- 0031248940
- Scarsi, M.; Apostolakis, J.; Caflisch, A. J. Phys. Chem. A 1997, 101, 8098-8106.
- (1997) J. Phys. Chem. A , vol.101 , pp. 8098-8106
- Scarsi, M.¹ Apostolakis, J.² Caflisch, A.³

18
- 0001246294
- Ghosh, A.; Rapp, C. S.; Friesner, R. A. J. Phys. Chem. B 1998, 102, 10983-10990
- (1998) J. Phys. Chem. B , vol.102 , pp. 10983-10990
- Ghosh, A.¹ Rapp, C.S.² Friesner, R.A.³

19
- 0033536456
- Zou, X.; Sun, Y.; Kuntz, I. D. J. Am. Chem. Soc. 1999, 121, 8033-8043
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 8033-8043
- Zou, X.¹ Sun, Y.² Kuntz, I.D.³

20
- 84961985307
- Dominy, B. N.; Brooks, C. L., III. J. Phys. Chem. B 1999, 103, 3765-3773
- (1999) J. Phys. Chem. B , vol.103 , pp. 3765-3773
- Dominy, B.N.¹ Brooks III, C.L.²

21
- 0038792211
- Lee, M. S.; Feig, M.; Salsbury, F. R., Jr.; Brooks, C. L., III. J. Comput. Chem. 2003, 24, 1348-1356
- (2003) J. Comput. Chem. , vol.24 , pp. 1348-1356
- Lee, M.S.¹ Feig, M.² Salsbury Jr., F.R.³ Brooks III, C.L.⁴

22
- 0037157693
- Lee, M. S.; Salsbury, F. R., Jr.; Brooks, C. L., III. J. Chem. Phys. 2002, 116, 10606-10614
- (2002) J. Chem. Phys. , vol.116 , pp. 10606-10614
- Lee, M.S.¹ Salsbury Jr., F.R.² Brooks III, C.L.³

23
- 0141956090
- Im, W.; Lee, M. S.; Brooks, C. L., III. J. Comput. Chem. 2003, 24, 1691-1702
- (2003) J. Comput. Chem. , vol.24 , pp. 1691-1702
- Im, W.¹ Lee, M.S.² Brooks III, C.L.³

24
- 0141453063
- Grycuk, T. J. Chem. Phys. 2003, 119, 4817-4826
- (2003) J. Chem. Phys. , vol.119 , pp. 4817-4826
- Grycuk, T.¹

25
- 34047193981
- Tjong, H.; Zhou, H. J. Phys. Chem. B 2007, 111, 3055-3061
- (2007) J. Phys. Chem. B , vol.111 , pp. 3055-3061
- Tjong, H.¹ Zhou, H.²

26
- 34249109453
- Tjong, H.; Zhou, H. J. Chem. Phys. 2007, 126, 195102.
- (2007) J. Chem. Phys. , vol.126 , pp. 195102
- Tjong, H.¹ Zhou, H.²

27
- 36148936033
- Mongan, J.; Svrcek-Seiler, W. A.; Onufriev, A. J. Chem. Phys. 2007, 127, 185101-185110
- (2007) J. Chem. Phys. , vol.127 , pp. 185101-185110
- Mongan, J.¹ Svrcek-Seiler, W.A.² Onufriev, A.³

28
- 0037693081
- Rankin, K. N.; Sulea, T.; Purisima, E. O. J. Comput. Chem. 2003, 24, 954-962
- (2003) J. Comput. Chem. , vol.24 , pp. 954-962
- Rankin, K.N.¹ Sulea, T.² Purisima, E.O.³

29
- 33744821352
- Liu, H.; Zou, X. J. Phys. Chem. B 2006, 110, 9304-9313
- (2006) J. Phys. Chem. B , vol.110 , pp. 9304-9313
- Liu, H.¹ Zou, X.²

30
- 14544285906
- Zhu, J.; Alexov, E.; Honig, B. J. Phys. Chem. B 2005, 109, 3008-3022
- (2005) J. Phys. Chem. B , vol.109 , pp. 3008-3022
- Zhu, J.¹ Alexov, E.² Honig, B.³

31
- 0000741414
- Jayaram, B.; Liu, Y.; Beveridge, D. L. J. Chem. Phys. 1998, 109, 1465-1471
- (1998) J. Chem. Phys. , vol.109 , pp. 1465-1471
- Jayaram, B.¹ Liu, Y.² Beveridge, D.L.³

32
- 0001342592
- Scarsi, M.; Caflisch, A. J. Comput. Chem. 1999, 20, 1533-1536
- (1999) J. Comput. Chem. , vol.20 , pp. 1533-1536
- Scarsi, M.¹ Caflisch, A.²

33
- 2442562756
- Liu, H. Y.; Kuntz, I. D.; Zou, X. J. Phys. Chem. B 2004, 108, 5453-5462
- (2004) J. Phys. Chem. B , vol.108 , pp. 5453-5462
- Liu, H.Y.¹ Kuntz, I.D.² Zou, X.³

34
- 0033954256
- Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. Nucleic Acids Res. 2000, 28, 235-242
- (2000) Nucleic Acids Res. , vol.28 , pp. 235-242
- Berman, H.M.¹ Westbrook, J.² Feng, Z.³ Gilliland, G.⁴ Bhat, T.N.⁵ Weissig, H.⁶ Shindyalov, I.N.⁷ Bourne, P.E.⁸

35
- 0029011701
- Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 5179-5197
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³ Gould, I.R.⁴ Merz, K.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

36
- 20644449471
- Onufriev, A.; Bashford, D.; Case, D. A. J. Phys. Chem. B 2000, 104, 3712-3720
- (2000) J. Phys. Chem. B , vol.104 , pp. 3712-3720
- Onufriev, A.¹ Bashford, D.² Case, D.A.³

37
- 40549107752
- Wittayanarakul, K.; Hannongbua, S.; Feig, M. J. Comput. Chem. 2008, 29, 673-685
- (2008) J. Comput. Chem. , vol.29 , pp. 673-685
- Wittayanarakul, K.¹ Hannongbua, S.² Feig, M.³

38
- 0035910029
- Wang, W.; Kollman, P. A. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 14937-14942
- (2001) Proc. Natl. Acad. Sci. U.S.A. , vol.98 , pp. 14937-14942
- Wang, W.¹ Kollman, P.A.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.