Transferable quantum mechanical scale factors for alanine

Journal of Molecular Structure: THEOCHEM

Volumn 362, Issue 3, 1996, Pages 339-354

  Weir, Alan F ^a   Lowrey, Alfred H ^b   Williams, Robert W ^a  

^a UNIFORMED SERVICES UNIVERSITY OF THE HEALTH SCIENCES   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

Author keywords

Ab initio calculation; Alanine; Scale factor

Indexed keywords

EID: 0001420834     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04405-1     Document Type: Article

References (23)

1. The SQMFF program package is a series of related programs developed by Peter Pulay and co-workers in the 1970s at the Etvös University, Budapest; specifically, the BMAT program which handles internal coordinates was written by Peter Pulay and the SCALE2 program is due to Gabor Pongor. This methodology is described in ref. [11].
2. J. Weaver and R.W. Williams, Biopolymers, 30 (1990) 593.
3. R.W. Williams, A.H. Lowrey and J. Weaver, Biopolymers, 30 (1990) 599.
4. R.W. Williams, J.L. Cheh, A.H. Lowrey and A.F. Weir, J. Phys. Chem., in press.
5. R.W. Williams and A.H. Lowrey, J. Comput. Chem., 12 (1991) 761.
6. A.H. Lowrey and R.W. Williams, J. Mol. Struct. (Theochem), 253 (1992) 57.
7. A.H. Lowrey and R.W. Williams, J. Mol. Struct. (Theochem), 253 (1992) 35.
8. R.W. Williams, Biopolymers, 32 (1992) 829.
9. A.H. Lowrey, V.F. Kalasinsky and R.W. Williams, Struct. Chem., 4 (1993) 289.
10. R.W. Williams, V.F. Kalasinsky and A.H. Lowrey, J. Mol. Struct. (Theochem), 281 (1993) 157.
11. G. Fogarasi and P. Pulay, in J.R. Durig (Ed.), Vibrational Spectra and Structure: A Series of Advances, Vol. 14, Elsevier, Amsterdam, 1985, pp. 125-219.
12. GAUSSIAN 92, Revision E.I, M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1992.
13. P. Pulay, G. Fogarasi, F. Pang and J.E. Boggs, J. Am. Chem. Soc., 101 (1979) 2550.
14. S. Krimm and J. Bandekar, Adv. Protein Chem., 38 (1986) 181.
15. C.K. Johnson, ORTEP-II: a FORTRAN thermal-ellipsoid plot program for crystal structure illustrations, Oak Ridge Natl. Lab. Rep. ORNL-5138, 1976.
16. R.W. Williams, in C.H.W. Hirs and S.N. Timasheff (Eds.), Methods in Enzymology: Enzyme Structure 130, Academic Press, New York, 1986, pp. 311-331.
17. H. Susi and D.M. Byler, J. Mol. Struct., 63 (1980) 1.
18. M. Diem, P.L. Polavarapu, M. Oboodi and L.A. Nafie, J. Am. Chem. Soc., 104 (1982) 3329.
19. R.B. Srivastava and V.D. Gupta, Indian J. Pure Appl. Phys., 10 (1972) 596.
20. S.Yu. Venyaminov and N.N. Kalnin, Biopolymers, 30 (1990) 1243.
21. S. Krimm and A.M. Dwivedi, J. Raman Spectrosc., 12 (1982) 133.
22. L.D. Barron, A.R. Gargaro, L. Hecht and P.L. Polavarapu, Spectrochim. Acta, Part A, 47A (1991) 1001.
23. S.F.A. Kettle, E. Lugwisha, P. Vorderwisch and J. Eckert, Spectrochim. Acta, Part A, 46A (1990) 921.