On unjustifiably misrepresenting the evb approach while simultaneously adopting it

Journal of Physical Chemistry B

Volumn 113, Issue 31, 2009, Pages 10905-10915

  Kamerlin, Shina C L ^a   Cao, Jie ^a   Rosta, Edina ^b   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONDENSED PHASIS; GASPHASE; QM/MM MODELING; SOLUTION STUDY;

BIOLOGICAL SYSTEMS;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; GAS; QUANTUM THEORY; SOLUTION AND SOLUBILITY; STATIC ELECTRICITY; THERMODYNAMICS;

GASES; MODELS, CHEMICAL; QUANTUM THEORY; SOLUTIONS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 68149158712     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901709f     Document Type: Article

References (50)

1. Warshel, A.; Florian, J. Empirical Valence bond and related approaches; John Wiley and Sons Ltd.: 2004.
2. Valero, R.; Song, L.; Gao, J.; Truhlar, D. G. J. Chem. Theory Comput. 2009, 5, 1.
3. Albu, T. V.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. A 2001, 105, 8465.
4. Higashi, M.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 790.
5. Kim, Y.; Corchado, J. C.; Villa, J.; Xing, J.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 2718.
6. Florian, J. J. Phys. Chem. A 2002, 106, 5046.
7. Hong, G.; Rosta, E.; Warshel, A. J. Phys. Chem. B 2006, 110, 19570.
8. Kamerlin, S. C. L.; Haranczyck, M.; Warshel, A. J. Phys. Chem. B 2009, 113, 1253.
9. Truhlar, D. G. J. Phys. Chem. A 2002, 106, 5048.
10. Hwang, J. K.; King, G.; Creighton, S.; Warshel, A. J. Am. Chem. Soc. 1988, 110, 5297.
11. Chang, Y.-T.; Miller, W. H. J. Phys. Chem. 1990, 94, 5884.
12. Muller, R. P.; Warshel, A. J. Phys. Chem. 1995, 99, 17516.
13. Bentzien, J.; Muller, R. P.; Florian, J.; Warshel, A. J. Phys. Chem. B 1998, 102, 2293.
14. Hwang, J. K.; Chu, Z. T.; Yadav, A.; Warshel, A. J. Phys. Chem. 1991, 95, 8445.
15. Strajbl, M.; Hong, G.; Warshel, A. J. Phys. Chem. B 2002, 106, 13333.
16. Villa, J.; Bentzien, J.; Gonzalez-Lafon, A.; Lluch, J. M.; Bertran, J.; Warshel, A. J. Comput. Chem. 2000, 21, 607.
17. Shurki, A.; Strajbl, M.; Villa, J.; Warshel, A. J. Am. Chem. Soc. 2002, 124, 4097.
18. Lee, F. S.; Chu, Z. T.; Warshel, A. J. Comput. Chem. 1993, 14, 161.
19. Olsson, M. H.; Siegbahn, P. E. M.; Warshel, A. J. Am. Chem. Soc. 2004, 126, 2820.
20. Liu, H.; Warshel, A. J. Phys. Chem. B 2007, 111, 7852.
21. Feierberg, I.; Luzhkov, V.; Aqvist, J. J. Biol. Chem. 2000, 275, 2000.
22. Bjelic, S.; Brandsdal, B. O.; Aqvist, J. Biochemistry 2008, 47, 10049.
23. Hatcher, E.; Soudackov, A. V.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2004, 126, 5763.
24. Rosta, E.; Klähn, M.; Warshel, A. J. Phys. Chem. B 2006, 110, 2934.
25. Warshel, A.; Weiss, R. M. J. Am. Chem. Soc. 1980, 102, 6218.
26. Warshel, A.; Sussman, F.; Hwang, J.-K. J. Mol. Biol. 1988, 201, 139.
27. Warshel, A. Computer modeling of chemical reactions in enzymes and solutions; John Wiley and Sons: New York, 1991.
28. Klähn, M.; Braund-Sand, S.; Rosta, E.; Warshel, A. J. Phys. Chem. B 2005, 109, 15645.
29. Olsson, M. H. M.; Warshel, A. J. Am. Chem. Soc. 2004, 126, 15167.
30. Garcia-Viloca, M.; Truhlar, D. G.; Gao, J. Biochemistry 2003, 42, 13558.
31. Watney, J. B.; Agarwal, P. K.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2003, 125, 3745.
32. Kuharski, R. A.; Bader, J. S.; Chandler, D.; Sprik, M.; Klein, M. L.; Impey, R. W. J. Chem. Phys. 1988, 89, 3248.
33. Cascella, M.; Magistrato, A.; Tavernelli, I.; Carloni, P.; Rothlisberger, U. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 19641.
34. Blumberger, J.; Bernasconi, L.; Tavernelli, I.; Vuilleumier, R.; Sprik, M. J. Am. Chem. Soc. 2004, 126, 3928.
35. Liu, H.; Warshel, A. Biochemistry 2007, 46, 6011.
36. Neria, E.; Karplus, M. Chem. Phys. Lett. 1997, 267, 23.
37. Olsson, M. H.; Hong, G.; Warshel, A. J. Am. Chem. Soc. 2003, 125, 5025.
38. Xiang, Y.; Warshel, A. J. Phys. Chem. B 2008, 112, 1007.
39. Wu, Q.; Cheng, C. L.; Van Voorhis, T. J. Chem. Phys. 2007, 127, 164119.
40. Chandrasekhar, J.; Jorgensen, W. L. J. Am. Chem. Soc. 1984, 106, 3049.
41. Kim, H. J.; Hynes, J. T. J. Am. Chem. Soc. 1992, 114, 10508.
42. Lappe, J.; Cave, R. J.; Newton, M. D.; Rostov, I. V. J. Phys. Chem. B 2005, 109, 6610.
43. MacKerrel, A. D. Atomistic models and force fields; Marcel Dekker Inc.: New York, 2001.
44. Warshel, A. J. Phys. Chem. 1979, 83, 1640.
45. Aqvist, J. J. Phys. Chem. 1990, 95, 4587.
46. Garcia-Viloca, M.; Truhlar, D. G.; Gao, J. L. Biochemistry 2003, 42, 13558.
47. Muller, R. P.; Warshel, A. J. Phys. Chem. 1995, 99, 17516.
48. Villa, J.; Warshel, A. J. Phys. Chem. B 2001, 105, 7887.
49. Benjamin, I. J. Chem. Phys. 2008, 129, 074508.
50. Erratum to ref 2: Valero, R.; Song, L.; Gao, J.; Truhlar, D. G. J. Chem. Theory Comput., DOI 10.1021/ct9002459.