The effects of basis set and blocking groups on the conformational energies of glycyl and alanyl dipeptides A Hartree-Fock and MP2 study

Journal of Molecular Structure: THEOCHEM

Volumn 392, Issue 1-3, 1997, Pages 101-109

  Cornell, Wendy D ^a,c   Gould, Ian R ^a,b,d   Kollman, Peter A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

^c PFIZER INC   (United States)

^d IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Ab initio calculation; Conformational energy; Dipeptide

Indexed keywords

EID: 0000644909     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(97)90383-3     Document Type: Article

References (22)

1. I.R. Gould and P.A. Kollman. J. Am. Chem. Soc., 96 (1992) 9255.
2. I.R. Gould, W.D. Cornell and I.H. Hillier, J. Am. Chem. Soc., 116 (1994) 9250.
3. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, Jr., D.M. Ferguson, D.C. Spellmeyer, T.C. Fox, J.W. Caldwell and P.A. Kollman, J. Am. Chem. Soc., 117 (1995) 5179.
4. T. Head-Gordon, M. Head-Gordon, M.J. Frisch, C.L. Brooks and J.A. Pople, J. Am. Chem. Soc., 113 (1991) 5989.
5. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56 (1972) 2257. P.C. Hariharan and J.A. Pople, Mol. Phys., 27 (1974) 209.
6. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56 (1972) 2257. P.C. Hariharan and J.A. Pople, Mol. Phys., 27 (1974) 209.
7. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
8. T.H. Dunning, J. Chem. Phys., 55 (1971) 716.
9. M.J. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, K. Raghavachari, M.A. Robb, J.S. Binkley, C. Gonzalez, D.J. Defrees, D.J. Fox, R.A. Whiteside, R. Seger, C.F. Melius, J. Baker, L.R. Martin, L.R. Kahn, J.J.P. Stewart, S. Topiol and J.A. Pople, Gaussian, Inc., 1990, Pittsburgh, PA.
10. G.N. Ramachandran and V. Sasisekharan, Adv. Protein Chem., 23 (1968) 284.
11. (a) S.J. Weiner, P.A. Kollman, D.A. Case, U.C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr., and P. Weiner, J. Am. Chem. Soc., 106 (1984) 765.
12. (b) S.J. Weiner, P.A. Kollman, D.T. Nguyen and D.A. Case, J. Comput. Chem., 7 (1986) 230.
13. S.J. Weiner, U.C. Singh, T.J. O'Donnell and P.A. Kollman, J. Am. Chem. Soc., 106 (1984) 6243.
14. M. Head-Gordon and J.A. Pople, J. Chem. Phys., 89 (1988) 5777.
15. J. Almlof, K. Faegri, Jr., and K. Korsell, J. Comput. Chem., 3 (1982) 189.
16. M.J. Frisch, M. Head-Gordon and J.A. Pople. Chem. Phys., 141 (1990) 189.
17. M. Head-Gordon, M.J. Frisch and J.A. Pople, Chem. Phys. Lett., 153 (1988) 503.
18. M.J. Frisch, M. Head-Gordon and J.A. Pople. Chem. Phys. Lett., 166 (1990) 275.
19. C.L. Brooks and D.A. Case, Chem. Rev., 93 (1993) 2487.
20. A. St-Amant, W.D. Cornell, P.A. Kollman and T.A. Halgren, J. Comput. Chem., 16 (1995) 1483.
21. R.F. Frey, J. Coffin, S.Q. Newton, M. Ramek, V.K.W. Cheng, F.A. Momany and L. Schafer, J. Am. Chem. Soc., 114 (1992) 5369.
22. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, Jr., D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell and P.A. Kollman, J. Am. Chem. Soc., 117 (1995) 5179.