Neural networks as a tool for compact representation of ab initio molecular potential energy surfaces

Journal of Molecular Graphics

Volumn 14, Issue 1, 1996, Pages 12-18

  Tafeit, Erwin ^a   Estelberger, Willibald ^a   Horejsi, Renate ^a   Moeller, Reinhard ^a   Oettl, Karl ^a   Vrecko, Karoline ^a   Reibnegger, Gilbert ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

Molecular conformation; Supervised learning; Torsional energy

Indexed keywords

TETRAHYDROBIOPTERIN;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CALCULATION; CONFORMATION; ENERGY; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SIMULATION;

EID: 0029968812     PISSN: 02637855     EISSN: None     Source Type: Journal    
DOI: 10.1016/0263-7855(95)00087-9     Document Type: Article

References (12)

1. McCulloch, W.S. and Pitts, W. A logical calculus of the ideas imminent in neural nets. Bull. Math. Biophys. 1943, 5, 115-133
2. Rosenblatt, F. Principles of Nenrodynamics. Spartan, New York, 1943
3. Cooper, L.N. A possible organization of animal memory and learning. In: Proceedings of the Nobel Symposium on Collective Properties of Physical Systems (B. Lundquist and S. Lundquist, eds.). Academic Press, New York, 1973, pp. 252-264
4. Hopfield, J.J. Neural networks and physical systems with emergent collective computational abilities. Proc. Natl. Acad. Sci. U.S.A. 1982, 79, 2554-2558
5. Rumelhart, D.E., Hinton, G.E., and Williams, R.J. Learning internal representations by error propagation. In: Parallel Distributed Processing: Exploration in the Microstructure of Cognition (D.E. Rumelhart and J.L. McClelland, eds.). MIT Press, Cambridge, 1986, pp. 318-364
6. Estelberger, W., Mlekusch, W., and Reibnegger, G. Conformational investigation of the cofactor (6R,1′R,2′S)-5,6,7,8-tetrahydrobiopterin. Biochim. Biophys. Acta 1995, 1249, 23-28
7. Kaufman, S. The structure of phenylalanine hydroxylation cofactor. Proc. Natl. Acad. Sci. U.S.A. 1963, 50, 1085-1093
8. Friedman, P.A., Kappelman, H., and Kaufman, S. Partial purification and characterization of tryptophan hydroxylase from rabbit hindbrains. J. Biol. Chem. 1972, 247, 4165-4173
9. Tietz, A., Lindberg, M., and Kennedy, E.P. A new pteridine-requiring enzyme system for the oxidation of glyceryl ethers. J. Biol. Chem. 1964, 239, 4081-4090
10. Tayeh, M.A. and Marletta, M.A. Macrophage oxidation of L-arginine to nitric oxide, nitrite and nitrate. J. Biol. Chem. 1989, 264, 19654-19658
11. Werner-Felmayer, G., Werner, E.R., Fuchs, D., Hausen, A., Reibnegger, G., and Wachter, H. Tetrahydrobiopterin-dependent formation of nitrite and nitrate in murine fibroblasts. J. Exp. Med. 1990, 172, 1599-1607
12. Reibnegger, G., Denny, B.J., and Wachter, H. Ab initio quantum chemical calculations on the stability of different tautomers of 6- and 7-phenacetyl pterin. Pteridines 1993, 4, 23-26