Analytical Potentials from “ab Initio” Computations for the Interaction between Biomolecules. 1. Water with Amino Acids

Journal of the American Chemical Society

Volumn 99, Issue 17, 1977, Pages 5531-5545

  Clementi, E ^a   Cavallone, F ^a   Scordamaglia, R ^a  

^a Istituto Guido Donegani SpA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACID; WATER;

ARTICLE; ELECTROCHEMISTRY; MATHEMATICS;

AMINO ACIDS; ELECTROCHEMISTRY; MATHEMATICS; WATER;

EID: 0017777733     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00459a001     Document Type: Article

References (30)

1. See, for example, E. Clementi, J. Chem. Phys., 46,3851 (1967); in this study two molecules interacting are considered as “one single system of nuclei and electrons”. This approach is often referred to as “supermolecule approach”, a designation, however, that we accept with reservation, since the usual terminology like stable and unstable complex, inner and outer complex, suffices.
2. See, for example, G. C. Lie and E. Clementi, J. Chem. Phys., 62, 2195 (1975)
3. See, for example, O. Matsuoka, E. Clementi and M. Yoshimine, J. Chem. Phys., in press
4. See, for example, O. Matsuoka, C. Tosi, and E. Clementi, Int. J. Quantum Chem., submitted for publication.
5. Different types of fitting can be found in H. Popkie and E. Clementi, J. Chem. Phys., 57, 1077 (1972);
6. H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys., 59, 5842 (1973).
7. See, for example, A. Momamy, R. F. McGuire, A. W. Burgess, and H. A. Scheraga, J. Phys. Chem., 79, 2361 (1975); 78, 1595 (1974);
8. L. L. Shipman, A. W. Burgess, and H. A. Scheraga, Proc. Natl. Acad. Sci. U.S.A., 72, 543, 854 (1975).
9. See, for example, A. Pulmann, Fortschr. Chem. Forsch., 31, 45 (1972);
10. B. Mely and A. Pulmann, C. R Acad. Sci. 274, 1371 (1972)
11. H. Kistenmacher, G. C. Lie, H. Popkie, and E. Clementi, J. Chem. Phys., 61,. 546(1974)
12. H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys., 60, 4455 (1974)
13. H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys., 59, 3 (1973)
14. G. C. Lie, E. Clementi, and M. Yoshimine, J. Chem. Phys., 64, 2314 (1976)
15. G. C. Lie and E. Clementi, J. Chem. Phys., 64, 5308 (1976)
16. H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys., 58, 5627 (1973)
17. H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys., 61, 799 (1974)
18. H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys., 58, 1689 (1973)
19. R. O. Watts, J. Fromm, and E. Clementi, J. Chem. Phys., 61, 2550 (1974); 62,. 1388 (1975);
20. E. Clementi, R. Barsotti, J. Fromm, and W. Watts, Theor. Chim. Acta, 43, 101 (1976). E. Clementi and R. Barsotti, “Study of the Structure of Molecular Complexes. 15. Accurate Coordination Numbers for Ions in Solution”, to be submitted for publication.
21. A. H. Narten, J. Chem. Phys., 56, 5681 (1972).
22. E. Clementi and D. R. Davies, J. Comput. Phys., 1, 223 (1966).
23. R. S. Mulliken, J. Chem. Phys., 23, 1883, 1841, 2338, 2343 (1955). The charges we have used for H2O are -8.6221 for the oxygen atom, and 0.6889 for each one of the hydrogen atoms.
24. a) E. Clementi, J. Chem. Phys., 46, 3842 (1967);
25. E. Clementi and A. Routh, Int. J. Quantum Chem., 6, 525 (1972);
26. H. Popkie and E. Clementi, J. Chem. Phys., 57, 4870 (1972).
27. W. K. Olson and P. J. Flory, Biopolymers, 11, 1, 25, 57 (1972).
28. E. Clementi, “Lecture Notes in Chemistry”, Vol. II, Springer-Verlag, Heidelberg, W. Germany, 1976.
29. The geometry of the complex animo acid-water is defined by giving the x, y, z coordinates of each atom (relative to a selected Cartesian frame of axes). The coordinates for the atoms in each amino acid are given in Tables I-V. The coordinates of the water molecule are given in the appendix of ref 18a-18g. These tables can be obtained by writing to the authors of this paper. In these tables we report a code number for each computation, the x, y, z coordinates of the two hydrogen atoms and of the oxygen atom and the computed total energy (in atomic units) for the amino acid-water complex.
30. E. Clementi, Int. J. Quantum Chem., 15, 307 (1967). See, in addition, E. Clementi and J. Mehl, Special IBM Technical Reports : (a) ibmol-v Program's System Manual (June 1975)