Targeted Car-Parrinello molecular dynamics: Elucidating double proton transfer in formic acid dimer

Journal of Chemical Physics

Volumn 122, Issue 5, 2005, Pages

  Markwick, Phineus R L ^a,b   Doltsinis, Nikos L ^b   Marx, Dominik ^b  

^a EUROPEAN MOLECULAR BIOLOGY LABORATORY   (Germany)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

INTERMOLECULAR MODES; POTENTIAL ENERGY SURFACE; PROTON TRANSFER; TRANSITION STATE;

CARBOXYLIC ACIDS; CHARGE TRANSFER; DIMERS; MOLECULAR ORIENTATION; PHASE TRANSITIONS; POTENTIAL ENERGY; PROTONS;

MOLECULAR DYNAMICS;

EID: 22944478999     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1842049     Document Type: Article

References (44)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
2. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (NIC, Jülich, 2000), www.theochem.rub.de/go/cprev.html
3. D. Chandler, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).
4. P. G. Bolhuis, D. Chandler, C. Dellago, and P. L. Geissler, Annu. Rev. Phys. Chem. 53, 291 (2002).
5. L. R. Pratt, J. Chem. Phys. 85, 5045 (1986).
6. P. L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello, Science 291, 2121 (2001).
7. A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, and M. Parrinello, J. Am. Chem. Soc. 119, 7218 (1997).
8. E. J. Meijer and M. Sprik, J. Am. Chem. Soc. 120, 6345 (1998).
9. M. Sprik, Chem. Phys. 258, 139 (2000).
10. J. E. Davies, N. L. Doltsinis, A. J. Kirby, C. D. Roussev, and M. Sprik, J. Am. Chem. Soc. 124, 6594 (2002).
11. N. L. Doltsinis and M. Sprik, Phys. Chem. Chem. Phys. 5, 2612 (2003).
12. E. M. Müller, A. de Meijere, and H. Grubmüller, J. Chem. Phys. 116, 897 (2002).
13. J. VandeVondele and U. Röthlisberger, J. Phys. Chem. B 106, 203 (2002).
14. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002).
15. M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).
16. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 237 (1977).
17. E. A. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, Chem. Phys. Lett. 156, 472 (1989).
18. M. Sprik and G. Ciccotti, J. Chem. Phys. 109, 7737 (1998).
19. J. Schlitter, M. Engels, P. Krüger, E. Jacobi, and A. Wollmer, Mol. Simul. 10, 291 (1993).
20. J. Schlitter, W. Swegat, and T. Mülders, J. Mol. Model. [Electronic Publication] 7, 171 (2001).
21. J. Schlitter and M. Klähn, Mol. Phys. 101, 3439 (2003).
22. B. Wroblowski, J. Diaz, J. Schlitter, and Y. Engelborghs, Protein Eng. 10, 1163 (1997).
23. O. Roche and M. Field, Protein Eng. 12, 285 (1999).
24. P. Fererra, J. Apostolakis, and A. Calfisch, J. Phys. Chem. B 104, 4511 (2000).
25. P. Fererra, J. Apostolakis, and A. Calfisch, Proteins 39, 252 (2000).
26. P. Kruger, S. Verheyden, P. Declerck, and Y. Engelborghs, Protein Sci. 10, 798 (2001).
27. Y. Kong, Y. Shen, T. Warth, and J. Ma, Proc. Natl. Acad. Sci. U.S.A. 99, 5999 (2002).
28. F. Madeja and M. Havenith, J. Chem. Phys. 117, 7162 (2002).
29. V. V. Matylitsky, C. Riehn, M. F. Gelin, and B. Brutschy, J. Chem. Phys. 119, 10553 (2003).
30. N. Shida, P. F. Barbara, and J. Almlöf, J. Chem. Phys. 94, 3633 (1991).
31. S. Miura, M. E. Tuckerman, and M. L. Klein, J. Chem. Phys. 109, 5290 (1998).
32. H. Ushiyama and K. Takatsuka, J. Chem. Phys. 115, 5903 (2001).
33. M. Meuwly, A. Müller, and S. Leutwyler, Phys. Chem. Chem. Phys. 5, 2663 (2003).
34. J. Chocholoušová, V. Špirko, and P. Hobza, Phys. Chem. Chem. Phys. 6, 37 (2004).
35. C. S. Tauterinann, A. F. Voegele, and K. L. Liedl, J. Chem. Phys. 120, 631 (2004).
36. C. S. Tautermann, M. J. Loferer, A. F. Voegele, and K. L. Liedl, J. Chem. Phys. 120, 11650 (2004).
37. R. L. Schowen, Angew. Chem., Int. Ed. Engl. 36, 1434 (1997).
38. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
39. C. Lee, W. Yang, and R. C. Parr, Phys. Rev. B 37, 785 (1988).
40. N. Troullier and J. Martins, Phys. Rev. B 43, 1993 (1991).
41. A. D. McLachlan, Mol. Phys. 8, 39 (1964).
42. J. Hutter, P. Ballone, M. Bernasconi et al., CPMD 3.4, MPI für Festkörperforschung, and IBM Zurich Research Laboratory, Stuttgart, 2001.
43. J. Schlitter, Chem. Phys. Lett. 215, 617 (1993).
44. I. Andricioaei and M. Karplus, J. Chem. Phys. 115, 6289 (2001).