Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions

Chemical Physics Letters

Volumn 320, Issue 1-2, 2000, Pages 169-176

  Titmuss, Stephen J ^a   Cummins, Peter L ^a   Bliznyuk, Andrey A ^b   Rendell, Alistair P ^b   Gready, Jill E ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000336097     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00215-3     Document Type: Article

References (33)

1. J. Gao, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, VCH, New York, 1996, p. 119.
2. J. Gao, M.A. Thompson (Eds.), Hybrid Quantum Mechanical and Molecular Mechanical Methods, Am. Chem. Soc. Symp. Ser. No. 712, 1998.
3. Daniels A.D., Scuseria G.E. J. Chem. Phys. 110:1999;1321.
4. Millam J.M., Scuseria G.E. J. Chem. Phys. 106:1997;5569.
5. Cummins P.L., Gready J.E. J. Comput. Chem. 19:1998;977.
6. P.L. Cummins, J.E. Gready, J. Phys. Chem. B (in press).
7. Stewart J.J.P. Int. J. Quantum Chem. 58:1996;133.
8. Daniels A.D., Milliam J.M., Scuseria G.E. J. Chem. Phys. 107:1997;425.
9. Dixon S.L., Merz K.M. Jr. J. Chem. Phys. 107:1997;879.
10. Cummins P.L., Gready J.E. Chem. Phys. Lett. 225:1994;11.
11. Cummins P.L., Gready J.E. J. Comput. Chem. 18:1997;1496.
12. Cummins P.L., Gready J.E. J. Comput. Chem. 20:1999;1028.
13. P.L. Cummins, J.E. Gready, in: J. Gao, M.A. Thompson (Eds.), Hybrid Quantum Mechanical and Molecular Mechanical Methods, Am. Chem. Soc. Symp. Ser. No. 712, 1998, p. 250.
14. MOPS (Molecular Orbital Programs for Simulations), P.L. Cummins, Aust. Natl. Univ., Canberra, ACT, 1996.
15. MOPAC2000, J.J.P. Stewart, Fujitsu Ltd., Tokyo, 1999.
16. Eurenius K.P., Chatfield D.C., Brooks B.R., Hodoscek M. Int. J. Quantum Chem. 60:1996;1189.
17. Warshel A. J. Biol. Chem. 273:1998;27035.
18. Cleland W.W., Frey P.A., Gerlt J.A. J. Biol. Chem. 273:1998;25529.
19. Thibault V., Koen M.J., Gready J.E. Biochemistry. 28:1989;6042.
20. Brown K.A., Kraut J. J. Faraday Discuss. 93:1992;217.
21. Jeong S.-S., Gready J.E. Eur. J. Biochem. 221:1994;1055.
22. Stewart J.J.P. J. Comput. Chem. 10:1989;221.
23. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M. Jr., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., Kollman P.A. J. Am. Chem. Soc. 117:1995;5179.
24. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. J. Chem. Phys. 79:1983;926.
25. Svensson M., Humbel S., Froese R.D.J., Matsubara T., Seiber S., Morokuma K. J. Phys. Chem. 100:1996;19357.
26. Meyer M., Wohlfahrt G., Knablein J., Schomburg D. J. Comput.-Aided Mol. Des. 12:1998;425.
27. Pawlak J., O'Leary M.H., Paneth P. J. Mol. Struct. (Theochem). 454:1998;69.
28. Antonczak S., Monard G., Ruizlopez M.F., Rivail J.L. J. Am. Chem. Soc. 120:1998;8825.
29. Hutter M.C., Hughes J.M., Reimers J.R., Hush N.S. J. Phys. Chem. B. 103:1999;4906.
30. Cartier A., Brown D., Maigret B., Boschi-Muller S., Rahuel-Clermont S., Barnlant G. Theor. Chem. Acc. 101:1999;241.
31. Varnai P., Richards W.G., Lyne P.D. Proteins: Struct. Funct. Genet. 37:1999;218.
32. Moliner V., Andres J., Oliva M., Safont V.S., Tapia O. Theor. Chem. Acc. 101:1999;228.
33. Thomas A., Jourand D., Bret C., Amara P., Field M.J. J. Am. Chem. Soc. 121:1999;9693.