A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations

Journal of Chemical Physics

Volumn 123, Issue 16, 2005, Pages

  Biswas, P K ^a   Gogonea, V ^a,b  

^a CLEVELAND STATE UNIVERSITY   (United States)

^b LERNER RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO MOLECULAR-DYNAMICS; COULOMB INTERACTION; ELECTROSTATIC POTENTIAL (ESP); PARTIAL-WAVE EXPANSION;

CARBON MONOXIDE; DIMERS; ELECTROSTATICS; HAMILTONIANS; MOLECULAR DYNAMICS; SIMULATION;

QUANTUM THEORY;

CARBON MONOXIDE; IMIDAZOLE; IMIDAZOLE DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; ELECTRICITY; ELECTRONICS; METHODOLOGY; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THEORETICAL MODEL;

CARBON MONOXIDE; CHEMISTRY, PHYSICAL; DIMERIZATION; ELECTRONICS; ELECTROSTATICS; IMIDAZOLES; MODELS, MOLECULAR; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; QUANTUM THEORY; WATER;

EID: 33846327607     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2064907     Document Type: Article

References (47)

1. T. C. Bruice and K. Kahn, Curr. Opin. Chem. Biol. 4, 540 (2000).
2. G. Galli, Phys. Status Solidi B 217, 231 (2000).
3. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed. (Wiley, Weinheim, 2001).
4. A. Laio, J. VandeVondele, and U. Rothlisberger, J. Chem. Phys. 116, 6941 (2002).
5. C. Rovira, B. Schultze, M. Eichinger, J. D. Evanseck, and M. Parrinello, Biophys. J. 81, 435 (2001).
6. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
7. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
8. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
9. Y. Tu and A. Laaksonen, J. Chem. Phys. 111, 7519 (1999).
10. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
11. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7, 718 (1986).
12. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
13. J. Gao, P. Amara, C. Alhambra, and M. J. Field, J. Phys. Chem. A 102, 4714 (1998).
14. M. Eichinger, P. Tavan, J. Hutter, and M. Parrinello, J. Chem. Phys. 110, 10452 (1999).
15. M. C. Colombo, L. Guidoni, A. Laio, Chimia 56, 13 (2002).
16. I. Antes and W. Thiel, J. Phys. Chem. A 103, 9290 (1999).
17. Y. Zhang, T. -S. Lee, and W. Yang, J. Chem. Phys. 110, 46 (1999).
18. N. Reuter, A. Dejaegere, B. Maigret, and M. Karplus, J. Phys. Chem. A 104, 1720 (2000).
19. G. Monard, M. Loos, V. Thery, K. Baka, and J.-L. Rivail, Int. J. Quantum Chem. 58, 153 (1996).
20. V. Kairys and J. Jensen, J. Phys. Chem. A 104, 6656 (2000).
21. R. Murphy, D. Philipp, and R. Friesner, J. Comput. Chem. 21, 1442 (2000).
22. D. Das, K. P. Eurenius, E. M. Billings, P. Sherwood, D. C. Chatfield, M. Hodoscek, and B. R. Brooks, J. Chem. Phys. 117, 10534 (2002).
23. A. Kohlmeyer (private communication).
24. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. 7, 306 (2001).
25. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
26. D. A. McQuarrie, Statistical Mechanics (University Science Books, Sausalito, CA, 2000), p. 234.
27. D. J. Griffiths, Introduction to Quantum Mechanics, 2nd ed. (Upper Saddle River, NJ, 2005), p. 403.
28. I. N. Levine, Quantum Chemistry, 5th ed. (Prentice-Hall, Upper Saddle River, NJ, 2000), p. 135.
29. P. K. Biswas, Eur. Phys. J. D 29, 321 (2002).
30. J. Nocedal, Math. Comput. 35, 773 (1980).
31. A. D. Becke and K. E. Edgrcombe, J. Chem. Phys. 92, 5397 (1990).
32. J. A. Odutola and T. R. Dyke, J. Chem. Phys. 72, 5062 (1980).
33. J. B. Hasted, in Water: A Comprehensive Treatise, edited by, F. Franks, (Plenum, New York, 1972), Vol. 1, pp. 255-309.
34. K. Ichikawa, Y. Kameda, T. Yamaguchi, H. Wakita, and M. Misawa, Mol. Phys. 73, 79 (1991).
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel GAUSSIAN 98. Gaussian Inc., Pittsburgh, PA, 1998.
36. W. L. Jorgensen, J. Chandrasekhar, and J. D. Madura, J. Chem. Phys. 79, 926 (1983).
37. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
38. S. Goedecker, J. Hutter, and M. Teter, Phys. Rev. B 54, 1703 (1996).
39. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
40. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996).
41. W. L. Jorgensen and J. Tirado-Rives, J. Am. Chem. Soc. 110, 1657 (1988).
42. K. Laasonen, A. Pasquarello, C. Lee, R. Car, and D. Vanderbilt, Phys. Rev. B 47, 10142 (1993); source: http://www.physics.rutgers.edu/dhv/uspp/
43. K. Laasonen, A. Pasquarello, C. Lee, R. Car, and D. Vanderbilt, Phys. Rev. B 47, 10142 (1993); source: http://www.physics.rutgers.edu/dhv/uspp/
44. C. Rovira, J. Phys.: Condens. Matter 15, S1809 (2003).
45. S. -M. Peng and J. A. Ibers, J. Am. Chem. Soc. 98, 8032 (1976).
46. J. Vojtechovsky, K. Chu, J. Berendzen, R. M. Sweet, and I. Schlichting, Biophys. J. 77, 2153 (1999).
47. G. Groenhof, M. Bouxin-Cademartory, B. Hess, S. P. de Visser, H. J. C. Berendsen, M. Olivucci, A. E. Mark, and M. A. Robb, J. Am. Chem. Soc. 126, 4228 (2004).