SCOPUS 정보 검색 플랫폼

Journal of Computational Chemistry

Volumn 19, Issue 4, 1998, Pages 377-395

Comparison of methods for deriving atomic charges from the electrostatic potential and moments

(2) Sigfridsson, Emma a Ryde, Ulf a

a LUND UNIVERSITY (Sweden)

Author keywords

Atomic charges; Copper complexes; Electrostatic potential charges; Molecular simulation; Rank deficiency problems

Indexed keywords

EID: 11644300961 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P Document Type: Review

Times cited : (343)

References (39)

1
- 84888246185
- S. M. Bachrach, Rev. Comp. Chem., 5, 171 (1994).
- (1994) Rev. Comp. Chem. , vol.5 , pp. 171
- Bachrach, S.M.¹

2
- 0022021621
- D. P. Pearlman and S. H. Kim, Biopolymers, 24, 327 (1985).
- (1985) Biopolymers , vol.24 , pp. 327
- Pearlman, D.P.¹ Kim, S.H.²

3
- 33748481964
- A. K. Rappé and W. A. Goddard, J. Phys. Chem., 95, 3358 (1991).
- (1991) J. Phys. Chem. , vol.95 , pp. 3358
- Rappé, A.K.¹ Goddard, W.A.²

4
- 11944262958
- P. Coppens, Annu. Rev. Phys. Chem., 43, 663 (1992).
- (1992) Annu. Rev. Phys. Chem. , vol.43 , pp. 663
- Coppens, P.¹

5
- 36849131708
- R. S. Mulliken, J. Chem. Phys., 36, 3428 (1962).
- (1962) J. Chem. Phys. , vol.36 , pp. 3428
- Mulliken, R.S.¹

6
- 36849104819
- R. S. Mulliken and P. Politzer, J. Chem. Phys., 55, 5135 (1971).
- (1971) J. Chem. Phys. , vol.55 , pp. 5135
- Mulliken, R.S.¹ Politzer, P.²

7
- 4243333196
- P.-O. Löwdin, Adv. Quantum Chem., 5, 185 (1970).
- (1970) Adv. Quantum Chem. , vol.5 , pp. 185
- Löwdin, P.-O.¹

8
- 36148995600
- A. E. Reed, R. B. Weinstock, and F. A. Weinhold, J. Chem. Phys., 83, 735 (1985).
- (1985) J. Chem. Phys. , vol.83 , pp. 735
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.A.³

9
- 0004157499
- Clarendon Press, Oxford, UK
- R. F. W. Bader, Atoms in Molecules. A Quantum Theory, Clarendon Press, Oxford, UK, 1990.
- (1990) Atoms in Molecules. A Quantum Theory
- Bader, R.F.W.¹

10
- 34250727254
- K. B. Wiberg and P. R. Rablen, J. Comput. Chem., 14, 1504 (1993).
- (1993) J. Comput. Chem. , vol.14 , pp. 1504
- Wiberg, K.B.¹ Rablen, P.R.²

11
- 0013271660
- C. Chipot, B. Maigret, J.-L. Rivail, and H. A. Scheraga, J. Phys. Chem., 96, 10276 (1992).
- (1992) J. Phys. Chem. , vol.96 , pp. 10276
- Chipot, C.¹ Maigret, B.² Rivail, J.-L.³ Scheraga, H.A.⁴

12
- 84962438826
- J. G. Ángyán and C. Chipot, Chem. Phys. Lett., 241, 51 (1995).
- (1995) Chem. Phys. Lett. , vol.241 , pp. 51
- Ángyán, J.G.¹ Chipot, C.²

13
- 84988098098
- L. E. Chirlain and M. M. Francl, J. Comput. Chem., 6, 894 (1987).
- (1987) J. Comput. Chem. , vol.6 , pp. 894
- Chirlain, L.E.¹ Francl, M.M.²

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

15
- 84986492477
- B. H. Besler, K. M. Merz, and P. A. Kollman, J. Comput. Chem., 11, 431 (1990).
- (1990) J. Comput. Chem. , vol.11 , pp. 431
- Besler, B.H.¹ Merz, K.M.² Kollman, P.A.³

16
- 84986513567
- C. M. Breneman and K. B. Wiberg, J. Comput. Chem., 11, 361 (1990).
- (1990) J. Comput. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

17
- 84986468508
- R. J. Woods, M. Khalil, W. Pell, S. H. Moffat, and V. H. Smith, J. Comput. Chem., 11, 297 (1990).
- (1990) J. Comput. Chem. , vol.11 , pp. 297
- Woods, R.J.¹ Khalil, M.² Pell, W.³ Moffat, S.H.⁴ Smith, V.H.⁵

18
- 0343380162
- M. M. Francl, C. Carey, L. E. Chirlain, and D. M. Gange, J. Comput. Chem., 17, 367 (1996).
- (1996) J. Comput. Chem. , vol.17 , pp. 367
- Francl, M.M.¹ Carey, C.² Chirlain, L.E.³ Gange, D.M.⁴

19
- 0001632356
- K. Hinsen and B. Roux, J. Comput. Chem., 18, 368 (1997).
- (1997) J. Comput. Chem. , vol.18 , pp. 368
- Hinsen, K.¹ Roux, B.²

20
- 3042524904
- C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem., 97, 10269 (1993).
- (1993) J. Phys. Chem. , vol.97 , pp. 10269
- Bayly, C.I.¹ Cieplak, P.² Cornell, W.D.³ Kollman, P.A.⁴

21
- 84873055189
- Wiley-Interscience, New York
- W. J. Here, L. Radom, P. V. R. Scheyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley-Interscience, New York (1986).
- (1986) Ab Initio Molecular Orbital Theory
- Here, W.J.¹ Radom, L.² Scheyer, P.V.R.³ Pople, J.A.⁴

22
- 26344435738
- A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys., 97, 2571 (1992).
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

23
- 0010922186
- Gaussian, Inc., Pittsburgh, PA
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Revision D.1, Gaussian, Inc., Pittsburgh, PA, 1995.
- (1995) Gaussian 94, Revision D.1
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Cioslowski, J.¹⁶ Stefanov, B.B.¹⁷ Nanayakkara, A.¹⁸ Challacombe, M.¹⁹ Peng, C.Y.²⁰ more..

24
- 0000479237
- V. Barone, Chem. Phys. Lett., 226, 392 (1994).
- (1994) Chem. Phys. Lett. , vol.226 , pp. 392
- Barone, V.¹

25
- 0030102917
- F. De Proft, J. M. L. Martin, and P. Geerlings, Chem. Phys. Lett., 250, 393 (1996).
- (1996) Chem. Phys. Lett. , vol.250 , pp. 393
- De Proft, F.¹ Martin, J.M.L.² Geerlings, P.³

26
- 0004279414
- University of California, San Francisco, 1995.
- D. A. Pearlman, D. A. Case, J. W. Caldwell, W. S. Ross, T. E. Cheatham III, D. M. Ferguson, G. L. Seibel, U. C. Sing, P. K. Weiner, and P. A. Kollman, AMBER 4.1, University of California, San Francisco, 1995.
- AMBER 4.1
- Pearlman, D.A.¹ Case, D.A.² Caldwell, J.W.³ Ross, W.S.⁴ Cheatham III, T.E.⁵ Ferguson, D.M.⁶ Seibel, G.L.⁷ Sing, U.C.⁸ Weiner, P.K.⁹ Kollman, P.A.¹⁰

27
- 0030606884
- U. Ryde, M. H. M. Olsson, K. Pierloot, and B. O. Roos, J. Mol. Biol., 261, 586 (1996).
- (1996) J. Mol. Biol. , vol.261 , pp. 586
- Ryde, U.¹ Olsson, M.H.M.² Pierloot, K.³ Roos, B.O.⁴

28
- 0019827532
- S. E. V. Philips and B. P. Schoenborn, Nature, 292, 81 (1981).
- (1981) Nature , vol.292 , pp. 81
- Philips, S.E.V.¹ Schoenborn, B.P.²

29
- 0001669370
- B. Beck, T. Clark, and R. C. Glen, J. Comput. Chem., 18, 744 (1997).
- (1997) J. Comput. Chem. , vol.18 , pp. 744
- Beck, B.¹ Clark, T.² Glen, R.C.³

30
- 0029011701
- W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc., 117, 5179 (1995).
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 5179
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³ Gould, I.R.⁴ Merz, K.M.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

31
- 0011839838
- internal release, IBM Corporation, Almaden, CA
- J. E. Rice, H. Horn, B. H. Lengsfiels, A. D. McLean, J. T. Carter, E. S. Replogle, L. A. Barnes, S. A. Maluendes, G. C. Lie, M. Gutwski, W. E. Rude, S. P. A. Sauer, R. Lindh, K. Andersson, T. S. Chevalier, P.-O. Widmark, D. Bouzida, G. Pacansky, K. Singh, C. J. Gillan, P. Carnevali, W. C. Swope, and B. Liu, Mulliken, Version 2.25b, internal release, IBM Corporation, Almaden, CA, 1995.
- (1995) Mulliken, Version 2.25b
- Rice, J.E.¹ Horn, H.² Lengsfiels, B.H.³ McLean, A.D.⁴ Carter, J.T.⁵ Replogle, E.S.⁶ Barnes, L.A.⁷ Maluendes, S.A.⁸ Lie, G.C.⁹ Gutwski, M.¹⁰ Rude, W.E.¹¹ Sauer, S.P.A.¹² Lindh, R.¹³ Andersson, K.¹⁴ Chevalier, T.S.¹⁵ Widmark, P.-O.¹⁶ Bouzida, D.¹⁷ Pacansky, G.¹⁸ Singh, K.¹⁹ Gillan, C.J.²⁰ more..

32
- 0343124730
- S. Tsuzuki, T. Uchimaru, K. Tanabe, and A. Ylinniemela, J. Mol. Struct., 365, 81 (1996).
- (1996) J. Mol. Struct. , vol.365 , pp. 81
- Tsuzuki, S.¹ Uchimaru, T.² Tanabe, K.³ Ylinniemela, A.⁴

33
- 0001209864
- I. Rozas, Int. J. Quant. Chem., 62, 477 (1997).
- (1997) Int. J. Quant. Chem. , vol.62 , pp. 477
- Rozas, I.¹

34
- 0000667030
- W. D. Cornell, P. Cieplak, C. I. Bayly, and P. A. Kollman, J. Am. Chem. Soc., 115, 9620 (1993).
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 9620
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³ Kollman, P.A.⁴

35
- 0029248338
- J. W. Storer, D. J. Giesen, C. J. Cramer, and D. G. Truhlar, J. Comput. Aided Mol. Design, 9, 87 (1995).
- (1995) J. Comput. Aided Mol. Design , vol.9 , pp. 87
- Storer, J.W.¹ Giesen, D.J.² Cramer, C.J.³ Truhlar, D.G.⁴

36
- 85034307195
- Pisa
- K. M. Merz, in: Molecular Modeling and Dynamics of Biological Molecules Containing Metal Ions, NATO Advanced Research Workshop, Pisa, p 39, 1997.
- (1997) Molecular Modeling and Dynamics of Biological Molecules Containing Metal Ions, NATO Advanced Research Workshop , pp. 39
- Merz, K.M.¹

37
- 0000236943
- F. Colonna and E. Evleth, J. Comput. Chem., 13, 1234 (1992).
- (1992) J. Comput. Chem. , vol.13 , pp. 1234
- Colonna, F.¹ Evleth, E.²

38
- 84986506369
- L. J. Bartolotti, L. G. Pedersen, and P. S. Charifson, J. Comput. Chem., 12, 1125 (1991).
- (1991) J. Comput. Chem. , vol.12 , pp. 1125
- Bartolotti, L.J.¹ Pedersen, L.G.² Charifson, P.S.³

39
- 0014010859
- S. Abrahamsson and I. Pascher, Acta Cryst, 21, 79 (1966).
- (1966) Acta Cryst , vol.21 , pp. 79
- Abrahamsson, S.¹ Pascher, I.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.