Inclusion of charge and polarizability fluxes provides needed physical accuracy in molecular mechanics force fields

Chemical Physics Letters

Volumn 429, Issue 4-6, 2006, Pages 628-632

  Palmo, Kim ^a   Mannfors, Berit ^a   Mirkin, Noemi G ^a   Krimm, Samuel ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTER SIMULATION; FLUXES; MOLECULAR STRUCTURE; QUANTUM THEORY; TORSIONAL STRESS;

ENERGY FUNCTION; ISOLATED MOLECULES; POLARIZABILITY FLUXES;

MOLECULAR DYNAMICS;

EID: 33748691157     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.08.087     Document Type: Article

References (30)

1. Ponder J.W., and Case D.A. In: Richards F.M., Eisenberg D.S., and Kuriyan J. (Eds). Advances in Protein Chemistry (2003), Elsevier, Amsterdam
2. Colvin M.E., et al. J. Mol. Struct. (THEOCHEM) 764 (2006) 1
3. Feynman R.P. Phys. Rev. 56 (1939) 340
4. Palmo K., Mannfors B., Mirkin N.G., and Krimm S. Biopolymers 68 (2003) 383
5. Palmo K., Pietila L.-O., and Krimm S. J. Comput. Chem. 12 (1991) 385
6. Herzberg G. Infrared and Raman Spectra (1945), D. Van Nostrand, New York p. 241
7. Williams D.E. Biopolymers 29 (1990) 1367
8. Dinur U. J. Phys. Chem. 94 (1990) 5669
9. Reynolds C.A., Essex J.W., and Richards W.G. J. Am. Chem. Soc. 114 (1992) 9075
10. Rick S.W., Stuart S.J., and Berne B.J. J. Chem. Phys. 101 (1994) 6141
11. MacKerell Jr. A.D. J. Comput. Chem. 25 (2004) 1584
12. Palmo K., and Krimm S. Chem. Phys. Lett. 395 (2004) 133
13. Dinur U. J. Phys. Chem. 95 (1991) 6201
14. Palmo K., Mannfors B., and Krimm S. Chem. Phys. Lett. 369 (2003) 367
15. Palmo K., and Krimm S. J. Comput. Chem. 19 (1998) 754
16. Ichikawa K., Kameda Y., Yamaguchi T., Wakita H., and Misawa M. Mol. Phys. 73 (1991) 79
17. Nymand T.M., and Åstrand P.-O. J. Phys. Chem. A 101 (1997) 10039
18. Silvestrelli P.L., and Parrinello M. J. Chem. Phys. 111 (1999) 3572
19. Ren P., and Ponder J.W. J. Phys. Chem. 107 (2003) 5933
20. K. Palmo, B. Mannfors, S. Krimm, in press.
21. Mahoney M.W., and Jorgensen W.L. J. Chem. Phys. 112 (2000) 8910
22. Sankararamakrishnan R., Konvicka K., Mehler E.L., and Weinstein H. Int. J. Quant. Chem. 77 (2000) 174
23. Fanourgakis G.S., and Xantheas S.S. J. Chem. Phys. 124 (2006) 174504
24. Dasgupta S., Hammond W.B., and Goddard III W.A. J. Am. Chem. Soc. 118 (1996) 12291
25. Wang Z.-X., Zhang W., Wu C., Lei H., Cieplak P., and Duan Y. J. Comput. Chem. 27 (2006) 781
26. Garcia A.E., and Sanbonmatsu K.Y. Proc. Nat. Acad. Sci. USA 99 (2002) 2782
27. K. Palmo, N.G. Mirkin, S. Krimm, in press.
28. MacKerell Jr. A.D., Feig M., and Brooks III C.L. J. Am. Chem. Soc. 126 (2004) 698
29. Wei D., Guo H., and Salahub D.R. Phys. Rev. E 64 (2001) 011907
30. Mannfors B.E., Mirkin N.G., Palmo K., and Krimm S. J. Phys. Chem. A 107 (2003) 1825