Molecular mechanics potential energy functions from vibrational spectroscopy and quantum chemistry

Journal of Molecular Structure

Volumn 408-409, Issue , 1997, Pages 63-69

  Mannfors, B ^a   Pietila L O ^b   Palmo K ^c   Sundius, T ^a   Krimm, S ^c  

^a UNIVERSITY OF HELSINKI   (Finland)

^b VTT TECHNICAL RESEARCH CENTRE OF FINLAND   (Finland)

^c UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Ab initio calculations; Molecular mechanics; Spectroscopically determined force field; Torsion potentials

Indexed keywords

EID: 0030779829     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(96)09454-9     Document Type: Conference Paper

References (35)

1. S. Krimm and J. Bandekar, Adv. Protein Chem., 38 (1986) 181.
2. D.I. Bower and W.F. Madams, The Vibrational Spectra of Polymers, Cambridge University Press, Cambridge, UK, 1989.
3. S. Krimm, Adv. Polym. Sci., 2 (1960) 51.
4. S. Krimm, Trends Polym. Sci., 3 (1995) 144.
5. W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson (Eds.), Computer Simulations of Biomolecular Systems, Vol. 2, ESCOM, Leiden, 1993.
6. D.N. Theodorou and U.W. Suter, Macromolecules, 18 (1985) 1467.
7. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
8. W.L. Mattice and U.W. Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994.
9. R.H. Boyd, J. Chem. Phys., 49 (1968) 2574.
10. U. Burkert and N.L. Allinger, Molecular mechanics, ACS Monogr., No. 177, 1982.
11. Kj. Rasmussen, Potential Energy Functions in Conformational Analysis, Lecture Notes in Chemistry, Vol. 37, Springer, New York, 1985.
12. S. Lifson and A. Warshel, J. Chem. Phys., 49 (1968) 5116.
13. A. Warshel and S. Lifson, J. Chem. Phys., 53 (1970) 582.
14. N.L. Allinger, Y.H. Yuh and J.-H Lii, J. Am. Chem. Soc., 111 (1989) 8566.
15. N. Nevins and N.L. Allinger, J. Comput. Chem., 17 (1996) 730.
16. J.R. Maple, M.-J. Hwang, T.P. Stockfisch, U. Dinur, M. Waldman, C.S. Ewig and A.T. Hagler, J. Comput. Chem., 15 (1994) 162.
17. M.J. Hwang, T.P. Stockfisch and A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2515.
18. H. Sun, S.J. Mumby, J.R. Maple and A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2978.
19. L.-O. Pietilä, B. Mannfors and K. Palmö, J. Mol. Struct., 218 (1990) 315.
20. K. Palmö, L.-O. Pietilä and S. Krimm, J. Comput. Chem., 12 (1991) 385.
21. K. Palmö, L.-O. Pietilä and S. Krimm, Comput. Chem., 17 (1993) 67.
22. K. Palmö, N.G. Mirkin, L.-O. Pietilä and S. Krimm, Macromolecules, 26 (1993) 6831.
23. S. Dasgupta and W.A. Goddard III, J. Chem. Phys., 90 (1989) 7207.
24. B. Mannfors, L.-O. Pietilä and K. Palmö, J. Mol. Struct., 248 (1991) 289.
25. G. Rauhut and P. Pulay, J. Phys. Chem., 99 (1995) 3093.
26. K. Palmö, N.G. Mirkin and S. Krimm, XV International Conference on Raman Spectroscopy, S. Asher and P.B. Stein (Eds.), John Wiley, New York, 1996, pp. 208-209.
27. K. Palmö and S. Krimm, in preparation.
28. B. Mannfors, L.-O. Pietilä and K. Palmö, J. Mol. Struct., 328 (1994) 287.
29. DISCOVER 95.0/3.0.0 User Guide, Biosym/MSI, San Diego, October 1995.
30. N. Nevins, K. Chen and N.L. Allinger, J. Comput. Chem., 17 (1996) 669.
31. R.P. Bell, Trans. Faraday Soc., 41 (1945) 293.
32. N.G. Mirkin and S. Krimm, J. Phys. Chem., 97 (1993) 13887.
33. A.D. Becke, J. Chem. Phys., 98 (1993) 56.
34. N.L. Allinger, K. Chen and J.-H. Lii, J. Comput. Chem., 17 (1996) 642.
35. T. Sundius, B. Mannfors, L.-O. Pietilä, K. Palmö and S. Krimm, in preparation.