Quantum mechanical geometry optimization in solution using a finite element continuum electrostatics method

Journal of Chemical Physics

Volumn 105, Issue 13, 1996, Pages 5472-5484

  Cortis, Christian M ^a,c   Langlois, Jean Marc ^b   Beachy, Michael D ^c   Friesner, Richard A ^c  

^a Columbia University ^*  (United States)

^b SCHRÖDINGER INC   (United States)

^c Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962464697     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472388     Document Type: Article

References (28)

1. Ian R. Gould, W. D. Cornell, and I. H. Hillier, J. Am. Chem. Soc. 116, 9250 (1994).
2. J. A. Grant, R. L. Williams, and H. A. Scheraga, Biopolymers 30, 929 (1990).
3. J. Tomasi, R. Alagona, R. Bonaccorsi, and C. Ghio, in Modeling of Structures and Properties of Molecules, edited by C. Maksic (Eliis Horwood, Cichester, U.K., 1987), p. 330.
4. J. Bajorath, J. Kraut, Z. Li, D. H. Kitson, and A. T. Hagler, Proc. Natl. Acad. Sci. U.S.A. 88, 6423 (1991).
5. D. J. Tannor, B. Marten, R. Murphy, R. A. Friesner, D. Sitkoff, A. Nicholls, M. Ringnalda, W. A. Goddard III, and B. Honig, J. Am. Chem. Soc. 116, 11875 (1994).
6. B. Marten, K. Kim, C. M. Cortis, R. A. Friesner, R. B. Murphy, M. N. Ringnalda, D. Sitkoff, and B. Honig, J. Phys. Chem. 100, 11775 (1996).
7. J. L. Rivail and B. Terryn, J. Chem. Phys. 79, 2 (1982).
8. D. Rinaldi, Comput. Chem. 6, 155 (1982).
9. D. Rinaldi, J. L. Rivail, and N. Rguini, J. Comput. Chem. 13, 675 (1992).
10. R. Cammi and J. Tomasi, J. Chem. Phys. 100, 7495 (1994).
11. R. Cammi and J. Tomasi, J. Chem. Phys. 101, 3888 (1994).
12. C. Cortis and R. Friesner (in preparation).
13. K. Sharp and B. Honig, Annu. Rev. Biophys. Biophys. Chem. 19, 301 (1990).
14. J. Tomasi and M. Persico, Chem. Rev. 94, 2017 (1994).
15. A. Ben-Naim and Y. Marcus, J. Chem. Phys. 81, 2016 (1984).
16. I. Klapper, R. Hagstrom, R. Fine, K. Sharp, and B. Honig, Proteins 1, 47 (1986).
17. Y. N. Vorobjev, J. A. Grant, and J. A. Scheraga, J. Am. Chem. Soc. 114, 3189 (1992).
18. F. M. Richards, Annu. Rev. Biophys. Bioeng. 6, 151 (1977).
19. T. J. Baker, Appl. Numer. Math. 5, 275 (1989).
20. M. Gilson, M. E. Davis, B. A. Luty, and J. A. McCammon, J. Phys. Chem. 97, 3591 (1993).
21. J. F. Gaw, Y. Yamaguchi, H. F. Scheafer III, and N. C. Handy, J. Chem. Phys. 85, 5132 (1986).
22. Y. Won, J.-G. Lee, M. N. Ringnalda, and R. A. Friesner, J. Chem. Phys. 94, 8152 (1991).
23. M. N. Ringnalda, J.-M. Langlois, B. H. Greeley, R. B. Murphy, T. V. Russo, C. Cortis, R. P. Muller, B. Marten, R. E. Donnelly Jr., D. T. Mainz, J. R. Wright, W. T. Pollard, Y. Cao, Y. Won, G. H. Miller, W. A. Goddard III, and R. A. Friesner, PS-GVB v2.1. (Schrödinger, Inc., 1995).
24. T. Head-Gordon, M. Head-Gordon, M. J. Frisch, C. L. Brooks III, and J. A. Pople, J. Am. Chem. Soc. 113, 5989 (1991).
25. S. Miertus, E. Scrocco, and J. Tomasi, J. Chem. Phys. 55, 117 (1981).
26. GAUSSIAN 92, Revision E.1., M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople (Gaussian, Inc.; 1992).
27. N. Allinger and L. Yan, J. Am. Chem. Soc. 115, 11918 (1993).
28. V. Madison and K. D. Kopple, J. Am. Chem. Soc. 102, 4855 (180).