SCOPUS 정보 검색 플랫폼

Journal of Computational Chemistry

Volumn 33, Issue 20, 2012, Pages 1673-1688

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence

(3) Kramer, Christian a,b Gedeck, Peter b Meuwly, Markus a

a UNIVERSITY OF BASEL (Switzerland)

b NOVARTIS PHARMA AG (Switzerland)

Author keywords

atomic multipole moments; charge electrostatic potential fit; force fields; GDMA; multipoles; reference axis system

Indexed keywords

ATOMIC MULTIPOLE MOMENTS; ELECTROSTATIC POTENTIALS; FORCE FIELDS; GDMA; MULTIPOLES; REFERENCE AXIS;

COMPUTER SIMULATION; CONFORMATIONS; ELECTROSTATICS;

ATOMS;

ACROLEIN; ALANYLALANINE; BENZONITRILE; BIPHENYL; BIPHENYL DERIVATIVE; DIPEPTIDE; NITRILE; THYMINE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; STATIC ELECTRICITY;

ACROLEIN; BIPHENYL COMPOUNDS; DIPEPTIDES; MODELS, CHEMICAL; MOLECULAR CONFORMATION; NITRILES; STATIC ELECTRICITY; THYMINE;

EID: 84862574161 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.22996 Document Type: Article

Times cited : (69)

References (48)

1
- 23444454552
- D. A. Case, T. E. Cheatham, T. Darden, H. Gohlke, R. Luo, K. M. Merz, A. Onufriev, C. Simmerling, B. Wang, R. J. Woods, J. Comput. Chem. 2005, 26, 1668.
- (2005) J. Comput. Chem. , vol.26 , pp. 1668
- Case, D.A.¹ Cheatham, T.E.² Darden, T.³ Gohlke, H.⁴ Luo, R.⁵ Merz, K.M.⁶ Onufriev, A.⁷ Simmerling, C.⁸ Wang, B.⁹ Woods, R.J.¹⁰

2
- 67650500988
- B. R. Brooks, C. L. Brooks III, A. D. Mackerell Jr, L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, M. Karplus, J. Comput. Chem. 2009, 30, 1545.
- (2009) J. Comput. Chem. , vol.30 , pp. 1545
- Brooks, B.R.¹ Brooks III, L.² Mackerell Jr., A.D.³ Nilsson, L.⁴ Petrella, R.J.⁵ Roux, B.⁶ Won, Y.⁷ Archontis, G.⁸ Bartels, C.⁹ Boresch, S.¹⁰ Caflisch, A.¹¹ Caves, L.¹² Cui, Q.¹³ Dinner, A.R.¹⁴ Feig, M.¹⁵ Fischer, S.¹⁶ Gao, J.¹⁷ Hodoscek, M.¹⁸ Im, W.¹⁹ Kuczera, K.²⁰ more..

3
- 4444282928
- C. Oostenbrink, A. Villa, A. E. Mark, W. F. Van Gunsteren, J. Comput. Chem. 2004, 25, 1656.
- (2004) J. Comput. Chem. , vol.25 , pp. 1656
- Oostenbrink, C.¹ Villa, A.² Mark, A.E.³ Van Gunsteren, W.F.⁴

4
- 0035913529
- G. A. Kaminski, R. A. Friesner, J. Tirado-Rives, W. L. Jorgensen, J. Phys. Chem. B 2001, 105, 6474.
- (2001) J. Phys. Chem. B , vol.105 , pp. 6474
- Kaminski, G.A.¹ Friesner, R.A.² Tirado-Rives, J.³ Jorgensen, W.L.⁴

5
- 0001195575
- J. E. Jones, Proc. R. Soc. A 1924, 106, 463.
- (1924) Proc. R. Soc. A , vol.106 , pp. 463
- Jones, J.E.¹

6
- 77749298172
- J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera, M. J. Schnieders, I. Haque, D. L. Mobley, D. S. Lambrecht, R. A. DiStasio, M. Head-Gordon, G. N. I. Clark, M. E. Johnson, T. Head-Gordon, J. Phys. Chem. B 2010, 114, 2549.
- (2010) J. Phys. Chem. B , vol.114 , pp. 2549
- Ponder, J.W.¹ Wu, C.² Ren, P.³ Pande, V.S.⁴ Chodera, J.D.⁵ Schnieders, M.J.⁶ Haque, I.⁷ Mobley, D.L.⁸ Lambrecht, D.S.⁹ Distasio, R.A.¹⁰ Head-Gordon, M.¹¹ Clark, G.N.I.¹² Johnson, M.E.¹³ Head-Gordon, T.¹⁴

7
- 0003770889
- Oxford University Press: New York.
- A. J. Stone, The Theory of Intermolecular Forces; Oxford University Press: New York, 1997.
- (1997) The Theory of Intermolecular Forces
- Stone, A.J.¹

8
- 0001475763
- A. J. Stone, Chem. Phys. Lett. 1981, 83, 233.
- (1981) Chem. Phys. Lett. , vol.83 , pp. 233
- Stone, A.J.¹

9
- 4444351490
- A. D. Mackerell, Jr., J. Comput. Chem. 2004, 25, 1584.
- (2004) J. Comput. Chem. , vol.25 , pp. 1584
- Mackerell Jr., A.D.¹

10
- 0000125764
- J. Gasteiger, M. Marsili, Tetrahedron Lett. 1978, 19, 3181.
- (1978) Tetrahedron Lett. , vol.19 , pp. 3181
- Gasteiger, J.¹ Marsili, M.²

11
- 11644266970
- R. S. Mulliken, J. Chem. Phys. 1955, 23, 1833.
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mulliken, R.S.¹

12
- 0003468774
- Dover Publ.: Mineola, NY, unabridged unaltered republication of the 1. ed. rev, originally publ. New York, 1989 ed.
- A. Szabo, Modern quantum chemistry introduction to advanced electronic structure theory; Dover Publ.: Mineola, NY, 1996; unabridged unaltered republication of the 1. ed. rev, originally publ. New York, 1989 ed.
- (1996) Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory
- Szabo, A.¹

13
- 33744614883
- J. P. Foster, J. Am. Chem. Soc. 1980, 102, 7211.
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 7211
- Foster, J.P.¹

14
- 84986468608
- U. C. Singh, P. A. Kollman, J. Comput. Chem. 1984, 5, 129.
- (1984) J. Comput. Chem. , vol.5 , pp. 129
- Singh, U.C.¹ Kollman, P.A.²

15
- 76249087938
- K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, A. D. MacKerell, J. Comput. Chem. 2010, 31, 671.
- (2010) J. Comput. Chem. , vol.31 , pp. 671
- Vanommeslaeghe, K.¹ Hatcher, E.² Acharya, C.³ Kundu, S.⁴ Zhong, S.⁵ Shim, J.⁶ Darian, E.⁷ Guvench, O.⁸ Lopes, P.⁹ Vorobyov, I.¹⁰ MacKerell, A.D.¹¹

16
- 77955135754
- O. F. Lange, D. van der Spoel, B. L. de Groot, Biophys. J. 2010, 99, 647.
- (2010) Biophys. J. , vol.99 , pp. 647
- Lange, O.F.¹ Van Der Spoel, D.² De Groot, B.L.³

17
- 68949107624
- D. Matthes, B. L. de Groot, Biophys. J. 2009, 97, 599.
- (2009) Biophys. J. , vol.97 , pp. 599
- Matthes, D.¹ De Groot, B.L.²

18
- 0002851628
- W. A. Sokalski, R. A. Poirier, Chem. Phys. Lett. 1983, 98, 86.
- (1983) Chem. Phys. Lett. , vol.98 , pp. 86
- Sokalski, W.A.¹ Poirier, R.A.²

19
- 0004157499
- Oxford University Press: New York.
- R. F. W. Bader, Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1994.
- (1994) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

20
- 28344432906
- M. Rafat, P. L. A. Popelier, J. Chem. Phys. 2005, 123, 204103.
- (2005) J. Chem. Phys. , vol.123 , pp. 204103
- Rafat, M.¹ Popelier, P.L.A.²

21
- 0037341579
- C. E. Whitehead, C. M. Breneman, N. Sukumar, M. D. Ryan, J. Comput. Chem. 2003, 24, 512.
- (2003) J. Comput. Chem. , vol.24 , pp. 512
- Whitehead, C.E.¹ Breneman, C.M.² Sukumar, N.³ Ryan, M.D.⁴

22
- 84988090476
- D. E. Williams, J. Comput. Chem. 1988, 9, 745.
- (1988) J. Comput. Chem. , vol.9 , pp. 745
- Williams, D.E.¹

23
- 84986435875
- B. Beck, G. Rauhut, T. Clark, J. Comput. Chem. 1994, 15, 1064.
- (1994) J. Comput. Chem. , vol.15 , pp. 1064
- Beck, B.¹ Rauhut, G.² Clark, T.³

24
- 25144465313
- P. Gedeck, T. Schindler, A. Alex, T. Clark, J. Mol. Model. 2000, 6, 452.
- (2000) J. Mol. Model. , vol.6 , pp. 452
- Gedeck, P.¹ Schindler, T.² Alex, A.³ Clark, T.⁴

25
- 19944400156
- G. M. Day, W. D. S. Motherwell, W. Jones, Cryst. Growth & Design 2005, 5, 1023.
- (2005) Cryst. Growth & Design , vol.5 , pp. 1023
- Day, G.M.¹ Motherwell, W.D.S.² Jones, W.³

26
- 77954960270
- S. L. Price, M. Leslie, G. W. A. Welch, M. Habgood, L. S. Price, P. G. Karamertzanis, G. M. Day, Phys. Chem. Chem. Phys. 2010, 12, 8478.
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 8478
- Price, S.L.¹ Leslie, M.² Welch, G.W.A.³ Habgood, M.⁴ Price, L.S.⁵ Karamertzanis, P.G.⁶ Day, G.M.⁷

27
- 34548729444
- J. Piquemal, H. Chevreau, N. Gresh, J. Chem. Theory Comput. 2007, 3, 824.
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 824
- Piquemal, J.¹ Chevreau, H.² Gresh, N.³

28
- 80053994130
- P. Ren, C. Wu, J. Ponder, J. Chem. Theory Comput. 2011, 7, 3143.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 3143
- Ren, P.¹ Wu, C.² Ponder, J.³

29
- 75749112887
- A. J. Stone, J. Chem. Theory Comput. 2005, 1, 1128.
- (2005) J. Chem. Theory Comput. , vol.1 , pp. 1128
- Stone, A.J.¹

30
- 0030255292
- J. G. Vinter, J. Comput.-Aided Mol. Des. 1996, 10, 417.
- (1996) J. Comput.-Aided Mol. Des. , vol.10 , pp. 417
- Vinter, J.G.¹

31
- 77950180192
- D. M. Elking, G. A. Cisneros, J. Piquemal, T. A. Darden, L. G. Pedersen, J. Chem. Theory Comput. 2010, 6, 190.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 190
- Elking, D.M.¹ Cisneros, G.A.² Piquemal, J.³ Darden, T.A.⁴ Pedersen, L.G.⁵

32
- 84947378114
- R. J. Wheatley, Mol. Phys. 1993, 79, 597.
- (1993) Mol. Phys. , vol.79 , pp. 597
- Wheatley, R.J.¹

33
- 0034724422
- C. Jelsch, M. M. Teeter, V. Lamzin, V. Pichon-Pesme, R. H. Blessing, C. Lecomte, Proc. Nat. Acad. Sci. USA 2000, 97, 3171.
- (2000) Proc. Nat. Acad. Sci. USA , vol.97 , pp. 3171
- Jelsch, C.¹ Teeter, M.M.² Lamzin, V.³ Pichon-Pesme, V.⁴ Blessing, R.H.⁵ Lecomte, C.⁶

34
- 67349163775
- N. Plattner, M. Meuwly, J. Mol. Model. 2009, 15, 687.
- (2009) J. Mol. Model. , vol.15 , pp. 687
- Plattner, N.¹ Meuwly, M.²

35
- 0343815838
- D. S. Coombes, S. L. Price, D. J. Willock, M. Leslie, J. Phys. Chem. 1996, 100, 7352.
- (1996) J. Phys. Chem. , vol.100 , pp. 7352
- Coombes, D.S.¹ Price, S.L.² Willock, D.J.³ Leslie, M.⁴

36
- 0015222647
- B. Lee, F. M. Richards, J. Mol. Biol. 1971, 55, 379.
- (1971) J. Mol. Biol. , vol.55 , pp. 379
- Lee, B.¹ Richards, F.M.²

37
- 20544433165
- A. Bondi, J. Phys. Chem. 1964, 68, 441.
- (1964) J. Phys. Chem. , vol.68 , pp. 441
- Bondi, A.¹

38
- 79955390825
- R. Taylor, J. Chem. Inf. Model. 2011, 51, 897.
- (2011) J. Chem. Inf. Model. , vol.51 , pp. 897
- Taylor, R.¹

39
- 84862535179
- Available at:. Accessed on April 13, 2012
- A. J. Stone, GDMA 2.2.03, Available at:. Accessed on April 13, 2012.
- GDMA 2.2.03
- Stone, A.J.¹

40
- 15744375697
- et al. Gaussian, Inc.: Wallingford, CT.
- M. J. Frisch, et al. Gaussian 03, Revision C.02. Gaussian, Inc.: Wallingford, CT, 2004.
- (2004) Gaussian 03, Revision C.02
- Frisch, M.J.¹

41
- 0001308955
- U. Koch, P. L. A. Popelier, A. J. Stone, Chem. Phys. Lett. 1995, 238, 253.
- (1995) Chem. Phys. Lett. , vol.238 , pp. 253
- Koch, U.¹ Popelier, P.L.A.² Stone, A.J.³

42
- 72949109178
- M. Devereux, N. Plattner, M. Meuwly, J. Phys. Chem. A 2009, 113, 13199.
- (2009) J. Phys. Chem. A , vol.113 , pp. 13199
- Devereux, M.¹ Plattner, N.² Meuwly, M.³

43
- 79959215489
- A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman, C. C. Pantelides, J. Chem. Theory Comput. 2011, 7, 1998.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 1998
- Kazantsev, A.V.¹ Karamertzanis, P.G.² Adjiman, C.S.³ Pantelides, C.C.⁴

44
- 52149095877
- M. Leslie, Mol. Phys. 2008, 106, 1567.
- (2008) Mol. Phys. , vol.106 , pp. 1567
- Leslie, M.¹

45
- 0344551116
- D. R. Nutt, M. Meuwly, Biophys. J. 2003, 85, 3612.
- (2003) Biophys. J. , vol.85 , pp. 3612
- Nutt, D.R.¹ Meuwly, M.²

46
- 41649119610
- N. Plattner, M. Meuwly, Biophys. J. 2008, 94, 2505.
- (2008) Biophys. J. , vol.94 , pp. 2505
- Plattner, N.¹ Meuwly, M.²

47
- 84856013906
- N. Plattner, M. Meuwly, Biophys. J. 2012, 102, 333.
- (2012) Biophys. J. , vol.102 , pp. 333
- Plattner, N.¹ Meuwly, M.²

48
- 80053422148
- S. Y. Liem, M. S. Shaik, P. L. A. Popelier, J. Phys. Chem. B 2011, 115, 11389.
- (2011) J. Phys. Chem. B , vol.115 , pp. 11389
- Liem, S.Y.¹ Shaik, M.S.² Popelier, P.L.A.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.