Calculation of the geometry of a small protein using semiempirical methods

Journal of Molecular Structure: THEOCHEM

Volumn 401, Issue 3, 1997, Pages 195-205

  Stewart, James J P ^a  

^a Stewart Computational Chemistry   (United States)

Author keywords

BFGS; Geometry optimization; MOPAC; MOZYME; Semiempirical

Indexed keywords

EID: 21944435899     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00050-X     Document Type: Article

References (12)

1. M.J.S. Dewar, W. Thiel, J. Am. Chem. Soc. 99 (1977) 4899-4907.
2. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902-3909.
3. J.J.P. Stewart, J. Comp. Chem. 10 (1989) 210-220.
4. J.J.P. Stewart, Int. J. Quant. Chem. 58 (1996) 133-146.
5. J. Baker, J. Comp. Chem. 7 (1986) 385.
6. C.G. Broyden, J. Inst. Math. Appl. 6 (1970) 222-231.
7. R. Fletcher, Comput. J. 13 (1970) 317-322.
8. D. Goldfarb, Math. Comput. 24 (1970) 23-26.
9. D.F. Shanno, Math. Comput. 24 (1979) 647-656.
10. R. Fletcher, M.J.D. Powell, Comput. J. 6 (1963) 163.
11. W. Thiel, J. Mol. Struct. (Theochem) 163 (1988) 415-429.
12. H.B. Schlegel, Int. J. Quantum Chem. 26 (1992) 243-252.