A potential function for computer simulation studies of proton transfer in acetylacetone

Journal of Computational Chemistry

Volumn 18, Issue 3, 1997, Pages 368-380

  Hinsen, Konrad ^a,b   Roux, Benoît ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b Grp de Rech en Transp Membranaire   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001632356     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199702)18:3<368::AID-JCC7>3.0.CO;2-S     Document Type: Article

References (31)

1. R. P. Bell, The Proton in Chemistry, 2nd ed., Cornell University Press, Ithaca, NY, 1973.
2. R. Stewart, The Proton: Applications to Organic Chemistry, Academic Press, Orlando, FL, 1985.
3. H. Azzouz and D. Borgis, J. Chem. Phys., 98, 7361 (1993).
4. D. Laria, G. Ciccotti, M. Ferrario, and R. Kapral, Chem. Phys., 180, 181 (1994).
5. D. Borgis and J. T. Hynes, J. Chem. Phys., 94, 3619 (1991).
6. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals, McGraw-Hill, New York, 1965.
7. D. Chandler, In D. Levesque, J.-P. Hansen, and J. Zinn-Justin, Eds., Liquides, Cristallisation et Transition Vitreuse, Les Hauches, Session LI. Elsevier, New York, 1991.
8. C. Leforestier, R. H. Bisseling, C. Cerjan, M. D. Feit, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Karrlein, H.-D. Meyer, N. Lipkin, O. Roncero, and R. Kosloff, J. Comp. Phys., 94, 59 (1991).
9. W. J. Hehre, L. Radom, P. v. Schleyer, and J. A. Pople, Ab Initio Molecular Orbit Theory, Wiley, New York, 1986.
10. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
11. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985).
12. U. L. H.-P. Cheng and R. N. Barnett, Chem. Phys. Lett., 237, 161 (1995).
13. J. Gao, J. Chem. Soc., 117, 8600 (1995).
14. A. Warshel and R. M. Weiss, J. Am. Chem. Soc., 102, 6218 (1980).
15. A. Warshel, Computer Modelling of Chemical Reactions in Enzymes and Solutions, Wiley, New York, 1991.
16. J. Åqvist and A. Warshel, J. Mol. Biol., 224, 7 (1992).
17. Y.-T. Chang and W. H. Miller, J. Phys. Chem., 94, 5884 (1990).
18. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem., 4, 187 (1983).
19. M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. Robb, J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol, and J. A. Pople. Gaussian 90, Rev. J. Gaussian, Inc., Pittsburgh, PA (1990).
20. S. Scheiner and E. A. Hillenbrand, Proc. Natl. Acad. Sci. USA, 82, 2741 (1985).
21. H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen, J. Comput. Chem., 14, 1240 (1993).
22. A. D. MacKerell, Jr., D. Bashford, M. Bellot, R. L. Dunbrack, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, D. T. Nguyen, T. Ngo, B. Prodhom, B. Roux, B. Schlenkrich, J. Smith, R. Stole, J. Straub, J. Wiorkiewicz-Kuczera, and M. Karplus, Biophys. J., 61, A143 (1992).
23. F. A. Momany, J. Phys. Chem., 82, 592 (1978).
24. S. R. Cox and D. E. Williams, J. Comput. Chem., 2, 304 (1981).
25. U. C. Singh and P. A. Kollman, J. Comput. Chem. 5, 129 (1984).
26. L. E. Chirlian and M. M. Francl, J. Comput. Chem., 8, 894 (1987).
27. C. M. Breneman and K. B. Wiberg, J. Comput. Chem., 11, 361 (1990).
28. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem., 97, 10269 (1993).
29. R. P. Muller and A. Warshel, J. Phys. Chem., 99, 17516 (1995).
30. A. Ben-Israel and T. N. E. Greville, Generalized Inverses: Theory and Applications, Wiley, New York, 1974.
31. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in C, 2nd ed., Cambridge University Press, Cambridge, 1992.