SCOPUS 정보 검색 플랫폼

Volumn 13, Issue 22, 2011, Pages 10556-10564

Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations

(2) Wang, Bo a Truhlar, Donald G a

a University of Minnesota (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; ARTICLE; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 79959706241 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c0cp02850a Document Type: Article

Times cited : (20)

References (56)

1
- 34247098754
- G. S. Ayton W. G. Noid G. A. Voth Curr. Opin. Struct. Biol. 2007 17 192
- (2007) Curr. Opin. Struct. Biol. , vol.17 , pp. 192
- Ayton, G.S.¹ Noid, W.G.² Voth, G.A.³

2
- 33947392043
- A. Heyden H. Lin D. G. Truhlar J. Phys. Chem. B 2007 111 2231
- (2007) J. Phys. Chem. B , vol.111 , pp. 2231
- Heyden, A.¹ Lin, H.² Truhlar, D.G.³

3
- 41049093757
- M. Praprotnik L. D. Site K. Kremer Annu. Rev. Phys. Chem. 2008 59 545
- (2008) Annu. Rev. Phys. Chem. , vol.59 , pp. 545
- Praprotnik, M.¹ Site, L.D.² Kremer, K.³

4
- 53249098376
- P. Sherwood B. R. Brooks M. S. P. Sansom Curr. Opin. Struct. Biol. 2008 18 630
- (2008) Curr. Opin. Struct. Biol. , vol.18 , pp. 630
- Sherwood, P.¹ Brooks, B.R.² Sansom, M.S.P.³

5
- 62349124337
- T. Murtola A. Bunker I. Vattulainen M. Deserno M. Karttunen Phys. Chem. Chem. Phys. 2009 11 1869
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 1869
- Murtola, T.¹ Bunker, A.² Vattulainen, I.³ Deserno, M.⁴ Karttunen, M.⁵

6
- 73749088523
- M. Tafipolsky S. Amirjalayer R. Schmid Microporous Mesoporous Mater. 2010 129 304
- (2010) Microporous Mesoporous Mater. , vol.129 , pp. 304
- Tafipolsky, M.¹ Amirjalayer, S.² Schmid, R.³

7
- 84988053595
- U. C. Singh P. A. Kollman J. Comput. Chem. 1986 7 718
- (1986) J. Comput. Chem. , vol.7 , pp. 718
- Singh, U.C.¹ Kollman, P.A.²

8
- 84962367344
- J. Gao Rev. Comput. Chem. 1996 7 119
- (1996) Rev. Comput. Chem. , vol.7 , pp. 119
- Gao, J.¹

9
- 0345713551
- D. Bakowies W. Thiel J. Phys. Chem. 1996 100 10580
- (1996) J. Phys. Chem. , vol.100 , pp. 10580
- Bakowies, D.¹ Thiel, W.²

10
- 0000473603
- I. Antes W. Thiel J. Phys. Chem. A 1999 103 9290
- (1999) J. Phys. Chem. A , vol.103 , pp. 9290
- Antes, I.¹ Thiel, W.²

11
- 0001763714
- N. Reuter A. Dejaegere B. Maigret M. Karplus J. Phys. Chem. A 2000 104 1720
- (2000) J. Phys. Chem. A , vol.104 , pp. 1720
- Reuter, N.¹ Dejaegere, A.² Maigret, B.³ Karplus, M.⁴

12
- 0003974931
- John von Neumann Institute for Computing, Jülich
- P. Sherwood, Modern Methods and Algorithms of Quantum Chemistry, John von Neumann Institute for Computing, Jülich, 2000, pp. 285
- (2000) Modern Methods and Algorithms of Quantum Chemistry , pp. 285
- Sherwood, P.¹

13
- 0036025446
- J. Gao D. G. Truhlar Annu. Rev. Phys. Chem. 2002 53 467
- (2002) Annu. Rev. Phys. Chem. , vol.53 , pp. 467
- Gao, J.¹ Truhlar, D.G.²

14
- 84962477148
- Academic Press Inc, San Diego, USA
- A. Shurki and A. Warshel, in Protein Simulations, Academic Press Inc, San Diego, USA, 2003, vol. 66, pp. 249
- (2003) Protein Simulations , pp. 249
- Shurki, A.¹ Warshel, A.²

15
- 21244497608
- R. A. Friesner V. Guallar Annu. Rev. Phys. Chem. 2005 56 389
- (2005) Annu. Rev. Phys. Chem. , vol.56 , pp. 389
- Friesner, R.A.¹ Guallar, V.²

16
- 24344472624
- M.-E. Moret E. Tapavicza L. Guidoni U. Röhrig M. Sulpizi I. Tavernelli U. Rothlisberger Chimia 2005 59 493
- (2005) Chimia , vol.59 , pp. 493
- Moret, M.-E.¹ Tapavicza, E.² Guidoni, L.³ Röhrig, U.⁴ Sulpizi, M.⁵ Tavernelli, I.⁶ Rothlisberger, U.⁷

17
- 58149290224
- T. Vreven K. Morokuma Annu. Rep. Comput. Chem. 2006 2 35
- (2006) Annu. Rep. Comput. Chem. , vol.2 , pp. 35
- Vreven, T.¹ Morokuma, K.²

18
- 34047191046
- H. M. Senn W. Thiel Curr. Opin. Chem. Biol. 2007 11 182
- (2007) Curr. Opin. Chem. Biol. , vol.11 , pp. 182
- Senn, H.M.¹ Thiel, W.²

19
- 33846570818
- H. Lin D. G. Truhlar Theor. Chem. Acc. 2007 117 185
- (2007) Theor. Chem. Acc. , vol.117 , pp. 185
- Lin, H.¹ Truhlar, D.G.²

20
- 43949083733
- H. Hu W. Yang Annu. Rev. Phys. Chem. 2008 59 573
- (2008) Annu. Rev. Phys. Chem. , vol.59 , pp. 573
- Hu, H.¹ Yang, W.²

21
- 60349127442
- H. M. Senn W. Thiel Angew. Chem., Int. Ed. 2009 48 1198
- (2009) Angew. Chem., Int. Ed. , vol.48 , pp. 1198
- Senn, H.M.¹ Thiel, W.²

22
- 71549150928
- B. Boekfa S. Choomwattana P. Khongpracha J. Limtrakul Langmuir 2009 25 12990
- (2009) Langmuir , vol.25 , pp. 12990
- Boekfa, B.¹ Choomwattana, S.² Khongpracha, P.³ Limtrakul, J.⁴

23
- 84986492373
- V. Théry D. Rinaldi J. L. Rivail B. Maigret G. G. Ferenczy J. Comput. Chem. 1994 15 269
- (1994) J. Comput. Chem. , vol.15 , pp. 269
- Théry, V.¹ Rinaldi, D.² Rivail, J.L.³ Maigret, B.⁴ Ferenczy, G.G.⁵

24
- 0000411659
- J. Gao P. Amara C. Alhambra M. J. Field J. Phys. Chem. A 1998 102 4714
- (1998) J. Phys. Chem. A , vol.102 , pp. 4714
- Gao, J.¹ Amara, P.² Alhambra, C.³ Field, M.J.⁴

25
- 0442279531
- J. Pu J. Gao D. G. Truhlar J. Phys. Chem. A 2004 108 632
- (2004) J. Phys. Chem. A , vol.108 , pp. 632
- Pu, J.¹ Gao, J.² Truhlar, D.G.³

26
- 0000611007
- N. Koga K. Morokuma Chem. Phys. Lett. 1990 172 243
- (1990) Chem. Phys. Lett. , vol.172 , pp. 243
- Koga, N.¹ Morokuma, K.²

27
- 0001582558
- Y. Zhang T.-S. Lee W. Yang J. Chem. Phys. 1999 110 46
- (1999) J. Chem. Phys. , vol.110 , pp. 46
- Zhang, Y.¹ Lee, T.-S.² Yang, W.³

28
- 0034378656
- F. Alary R. Poteau J. L. Heully J. C. Barthelat J. P. Daudey Theor. Chem. Acc. 2000 104 174
- (2000) Theor. Chem. Acc. , vol.104 , pp. 174
- Alary, F.¹ Poteau, R.² Heully, J.L.³ Barthelat, J.C.⁴ Daudey, J.P.⁵

29
- 0037042635
- G. A. DiLabio M. M. Hurley P. A. Christiansen J. Chem. Phys. 2002 116 9578
- (2002) J. Chem. Phys. , vol.116 , pp. 9578
- Dilabio, G.A.¹ Hurley, M.M.² Christiansen, P.A.³

30
- 22944433884
- O. A. von Lilienfeld I. Tavernelli U. Rothlisberger D. Sebastiani J. Chem. Phys. 2005 122 014113
- (2005) J. Chem. Phys. , vol.122 , pp. 014113
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Rothlisberger, U.³ Sebastiani, D.⁴

31
- 41549118633
- Y. Y. Ohnishi Y. Nakao H. Sato S. Sakaki J. Phys. Chem. A 2008 112 1946
- (2008) J. Phys. Chem. A , vol.112 , pp. 1946
- Ohnishi, Y.Y.¹ Nakao, Y.² Sato, H.³ Sakaki, S.⁴

32
- 77950101392
- B. Wang D. G. Truhlar J. Chem. Theory Comput. 2010 6 359
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 359
- Wang, B.¹ Truhlar, D.G.²

33
- 42149100111
- R. C. Walker M. F. Crowley D. A. Case J. Comput. Chem. 2008 29 1019
- (2008) J. Comput. Chem. , vol.29 , pp. 1019
- Walker, R.C.¹ Crowley, M.F.² Case, D.A.³

34
- 2742608402
- P. Sherwood A. H. de Vries S. J. Collins S. P. Greatbanks N. A. Burton M. A. Vincent I. H. Hillier Faraday Discuss. 1997 106 79
- (1997) Faraday Discuss. , vol.106 , pp. 79
- Sherwood, P.¹ De Vries, A.H.² Collins, S.J.³ Greatbanks, S.P.⁴ Burton, N.A.⁵ Vincent, M.A.⁶ Hillier, I.H.⁷

35
- 18844410543
- H. Lin D. G. Truhlar J. Phys. Chem. A 2005 109 3991
- (2005) J. Phys. Chem. A , vol.109 , pp. 3991
- Lin, H.¹ Truhlar, D.G.²

36
- 0037115887
- D. Das K. P. Eurenius E. M. Billings P. Sherwood D. C. Chatfield M. Hodoek B. R. Brooks J. Chem. Phys. 2002 117 10534
- (2002) J. Chem. Phys. , vol.117 , pp. 10534
- Das, D.¹ Eurenius, K.P.² Billings, E.M.³ Sherwood, P.⁴ Chatfield, D.C.⁵ Hodoek, M.⁶ Brooks, B.R.⁷

37
- 0037291485
- P. Amara M. J. Field Theor. Chem. Acc. 2003 109 43
- (2003) Theor. Chem. Acc. , vol.109 , pp. 43
- Amara, P.¹ Field, M.J.²

38
- 78149449288
- B. Wang D. G. Truhlar J. Chem. Theory Comput. 2010 6 3330
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 3330
- Wang, B.¹ Truhlar, D.G.²

39
- 36149002029
- J. C. Slater Phys. Rev. 1930 36 57
- (1930) Phys. Rev. , vol.36 , pp. 57
- Slater, J.C.¹

40
- 11744283687
- W. J. Hehre R. F. Stewart J. A. Pople J. Chem. Phys. 1969 51 2657
- (1969) J. Chem. Phys. , vol.51 , pp. 2657
- Hehre, W.J.¹ Stewart, R.F.² Pople, J.A.³

41
- 40549127108
- Y. Zhao D. G. Truhlar Acc. Chem. Res. 2008 41 157
- (2008) Acc. Chem. Res. , vol.41 , pp. 157
- Zhao, Y.¹ Truhlar, D.G.²

42
- 43049141516
- Y. Zhao D. G. Truhlar Theor. Chem. Acc. 2008 120 215
- (2008) Theor. Chem. Acc. , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

43
- 0037571112
- T. A. Halgren J. Comput. Chem. 1996 17 490
- (1996) J. Comput. Chem. , vol.17 , pp. 490
- Halgren, T.A.¹

44
- 36649020262
- R. M. Olson A. V. Marenich C. J. Cramer D. G. Truhlar J. Chem. Theory Comput. 2007 3 2046
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 2046
- Olson, R.M.¹ Marenich, A.V.² Cramer, C.J.³ Truhlar, D.G.⁴

45
- 85033255947
- Version 1.3.6, University of Minnesota, Minneapolis
- H. Lin, Y. Zhang and D. G. Truhlar, QMMM, version 1.3.6, University of Minnesota, Minneapolis, 2009
- (2009) QMMM
- Lin, H.¹ Zhang, Y.² Truhlar, D.G.³

46
- 70350406958
- Version 3.0, University of Minnesota, Minneapolis
- Y. Zhao and D. G. Truhlar, MN-GFM: Minnesota Gaussian Functional Module, version 3.0, University of Minnesota, Minneapolis, 2006
- (2006) MN-GFM: Minnesota Gaussian Functional Module
- Zhao, Y.¹ Truhlar, D.G.²

48
- 34247531772
- Version 5.0, Washington University, St. Louis
- J. W. Ponder, TINKER, version 5.0, Washington University, St. Louis, 2009
- (2009) TINKER
- Ponder, J.W.¹

49
- 73349087648
- Version 2008, University of Minnesota, Minneapolis
- A. V. Marenich, C. P. Kelly, J. D. Thompson, G. D. Hawkins, C. C. Chambers, D. J. Giesen, P. Winget, C. J. Cramer and D. G. Truhlar, Minnesota Solvation Database, version 2008, University of Minnesota, Minneapolis, 2008
- (2008) Minnesota Solvation Database
- Marenich, A.V.¹ Kelly, C.P.² Thompson, J.D.³ Hawkins, G.D.⁴ Chambers, C.C.⁵ Giesen, D.J.⁶ Winget, P.⁷ Cramer, C.J.⁸ Truhlar, D.G.⁹

50
- 0347170005
- W. J. Hehre R. Ditchfield J. A. Pople J. Chem. Phys. 1972 56 2257
- (1972) J. Chem. Phys. , vol.56 , pp. 2257
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

51
- 33751054402
- J. D. Dill J. A. Pople J. Chem. Phys. 1975 62 2921
- (1975) J. Chem. Phys. , vol.62 , pp. 2921
- Dill, J.D.¹ Pople, J.A.²

52
- 33645949559
- M. M. Francl W. J. Pietro W. J. Hehre J. S. Binkley M. S. Gordon D. J. DeFrees J. A. Pople J. Chem. Phys. 1982 77 3654
- (1982) J. Chem. Phys. , vol.77 , pp. 3654
- Francl, M.M.¹ Pietro, W.J.² Hehre, W.J.³ Binkley, J.S.⁴ Gordon, M.S.⁵ Defrees, D.J.⁶ Pople, J.A.⁷

53
- 26244461462
- F. Weigend R. Ahlrichs Phys. Chem. Chem. Phys 2005 7 3297
- (2005) Phys. Chem. Chem. Phys , vol.7 , pp. 3297
- Weigend, F.¹ Ahlrichs, R.²

54
- 0037422363
- B. J. Lynch Y. Zhao D. G. Truhlar J. Phys. Chem. A 2003 107 1384
- (2003) J. Phys. Chem. A , vol.107 , pp. 1384
- Lynch, B.J.¹ Zhao, Y.² Truhlar, D.G.³

55
- 58049201323
- University of California, San Francisco
- D. A. Case, T. A. Darden, T. E. Cheatham, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, M. Crowley, R. C. Walker, W. Zhang, K. M. Merz, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossváry, K. F. Wong, F. Paesani, J. Vanicek, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, L. Yang, C. Tan, J. Mongan, V. Hornak, G. Cui, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin and P. A. Kollman, AMBER 10, University of California, San Francisco, 2008
- (2008) AMBER 10
- Case, D.A.¹ Darden, T.A.² Cheatham, T.E.³ Simmerling, C.L.⁴ Wang, J.⁵ Duke, R.E.⁶ Luo, R.⁷ Crowley, M.⁸ Walker, R.C.⁹ Zhang, W.¹⁰ Merz, K.M.¹¹ Wang, B.¹² Hayik, S.¹³ Roitberg, A.¹⁴ Seabra, G.¹⁵ Kolossváry, I.¹⁶ Wong, K.F.¹⁷ Paesani, F.¹⁸ Vanicek, J.¹⁹ Wu, X.²⁰ more..

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.