Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions

Journal of Physical Chemistry B

Volumn 110, Issue 28, 2006, Pages 13682-13684

  Andres Cisneros G ^a   Piquemal, Jean Philip ^a   Darden, Thomas A ^a  

^a NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; ELECTRONIC DENSITY OF STATES; ELECTROSTATICS; MOLECULAR DYNAMICS; POLARIZATION; WATER;

DISCRETE FUNCTIONS; ELECTROSTATIC EMBEDDING; GAUSSIAN ELECTROSTATIC MODEL (GEM); INTERMOLECULAR INTERACTION; MOLECULAR MECHANICS; SUBSYSTEM;

QUANTUM THEORY;

EID: 33746882436     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062768x     Document Type: Article

References (18)

1. Warshel, A.; Levitt, M. J. Mol. Biol. 1977, 103, 227-235.
2. Kollman, P.; Kuhn, B.; Perakyla, M. J. Phys. Chem. B 2002, 106, 1537-1542.
3. (a) König, P.; Hoffman, M.; Frauenheim, T.; Cui, Q. J. Phys. Chem. B 2005, 109, 9082-9095.
4. (b) Vreven, T.; Byun, K. S.; Komáromi, I.; Dapprixh, S.; Montgomery, J. A., Jr.; Morokuma, K.; Frisch, M. J. J. Chem. Theor. Comput. 2006, 2, 815-826.
5. Das, D.; Eurenius, P.; Billings, E. M.; Sherwood, P.; Chatfield, D. C.; Hodoscek, M.; Brooks, B. R. J. Chem. Phys. 2003, 117, 10543-10547.
6. (a) Wesolowski, T. A.; Warshel, A. J. Phys. Chem. 1993, 97, 8050-8053.
7. (b) Valderrama, E.; Wheatley, R. J. J. Comput. Chem. 2003, 24, 2075-2082.
8. Piquemal, J. P.; Cisneros, G. A.; Reindhardt, P.; Gresh, N.; Darden, A. J. Chem. Phys. 2006, 124, 104101.
9. Cisneros, G. A.; Piquemal, J. P.; Darden, A. J. Chem. Phys., submitted for publication.
10. Frisch, M. I.; et al. Gaussian 98, revision A.8; Gaussian Inc.: Pittsburgh, PA, 1998.
11. (a) Tschumper, G. S.; Leininger, M. L.; Hoffman, B. C.; Valeev, E. F.; Quack, M.; Schaffer, H. F., III. J. Chem. Phys. 2002, 116, 690-701.
12. (b) van Duijneveldt-van de Rijdt, J. G. C. M.; Mooij, W. T. M.; Duijneveldt, F. B. Phys. Chem. Chem. Phys. 2003, 5, 1169-1180.
13. (a) Bagus, P. S.; Illas, F. J. Chem. Phys 1992, 96, 8962-8970.
14. (b) Piquemal, J. P.; Marquez, A.; Parisel, O.; Giessner-Prettre, C. J. Comput. Chem 2005, 26, 1052-1062.
15. (a) Piquemal, J. P.; Gresh, N.; Giessner-Prettre, C. J. Comput. Chem. 2003, 107, 10353-10359.
16. (b) Dulac, M.; Wesołowski, T. A. J. Chem. Phys. 2006, 124, 164101.
17. Cisneros, G. A.; Piquemal, J. P.; Darden, A. J. Chem. Phys. 2005, 123, 044109.
18. Piquemal, J. P.; Perera, L.; Cisneros, G. A.; Pedersen, L. G.; Darden, T. A. J. Chem. Phys., in press.