Misgivings from the theoretical foundation of the path-following procedures based on the Elber-Karplus strategy

Journal of Mathematical Chemistry

Volumn 26, Issue 1-3, 1999, Pages 87-94

  Stachó, László L ^a   Dömötör, Gyula ^b   Bán, Miklós I ^b  

^a UNIVERSITY OF SZEGED   (Hungary)

^b UNIVERSITY OF SZEGED   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034350513     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1019125626111     Document Type: Article

References (40)

1. V.V. Bulatov, M. Nastar, J. Justo and S. Yip, Nucl. Instrum. Methods Phys. Res. B 121 (1997) 251.
2. V.V Bulatov, S. Yip and A.S. Argon, Philos. Magaz. A 72 (1995) 453.
3. S.S.L. Chiu, J.J.W. McDouall and I.H. Hillier, J. Chem. Soc. Farad. Trans. 90 (1994) 1575.
4. M.A. Collins, Adv. Chem. Phys. 93 (1996) 389.
5. R. Czerminski and R. Elber, Int. J. Quantum Chem. 24 (1990) 167.
6. R. Czerminski and R. Elber, J. Chem. Phys. 92 (1990) 5580.
7. J.F. Diaz, B. Wroblowski and Y. Engelborghs, Biochem. 34 (1995) 12038.
8. R. Elber and M. Karplus, Chem. Phys. Lett. 139 (1987) 375.
9. M.A.E.C. Elkettani and J.C. Smith, Compt. Rend. Ser. III 319 (1996) 161.
10. C. Guilbert, D. Perahia and L. Mouawad, Comput. Phys. Comm. 91 (1995) 263.
11. D. Heidrich, W. Kliesch and W. Quapp, Properties of Chemically Interesting Potential Energy Surfaces (Springer, Berlin, 1991).
12. S. Huston and J.W. Ponder, TINKER: Software Tools for Molecular Design, Version 3.5, October 1997 (Copyright Jay William Ponder, 1990-97).
13. E. Jacoby, P. Kruger, J. Schlitter, D. Koper and A. Wollmer, Protein Engrg. 9 (1996) 113.
14. F. Jensen, J. Chem. Phys. 102 (1995) 6706.
15. R. Khare and M.E. Paulaitis, Chem. Engrg. Sci. 49 (1994) 2867.
16. R. Khare and M.E. Paulaitis, Macromol. 28 (1995) 4495.
17. G.A. Korn and Th.M. Korn, Mathematical Handbook for Scientists and Enginers (McGraw-Hill, New York, 1961).
18. T. Lazaridis and M.E. Paulaitis, J. Am. Chem. Soc. 116 (1994) 1546.
19. O. Marques and Y.H. Sanejouand, Proteins-Structure, Function and Genetics 23 (1995) 557.
20. P.G. Mezey, Potential Energy Hypersurfaces (Elsevier, Amsterdam, 1987).
21. L. Mouawad and D. Perahia, J. Mol. Biol. 258 (1996) 393.
22. M. Nastar, V.V. Bulatov and S. Yip, Phys. Rev. B 53 (1996) 13521.
23. I. Ohmine, J. Phys. Chem. 99 (1995) 6767.
24. R. Olender and R. Elber, J. Mol. Struct. (Theochem) 398-399 (1997) 63.
25. R. Poteau, F. Spiegelmann and P. Labastie, Z. Phys. D 30 (1994) 557.
26. W.H. Press, B.P. Flannery S.A. Teukolsky and W.T. Vetterling, Numerical Recipes: The Art of Scientific Computing (Cambridge University Press, Cambridge, 1986) p. 294.
27. H.B. Schlegel, in: Modern Electronic Structure Theory, Part I, Advanced Series in Physical Chemistry, Vol. 2, ed. D.R. Yarkony (World Scientific, Singapore, 1995) p. 482.
28. J. Schlitter, M. Engels and P. Kruger, J. Mol. Graphics 12 (1994) 84.
29. O.S. Smart, Chem. Phys. Lett. 222 (1994) 503.
30. L.L. Stachó and M.I. Bán, J. Math. Chem. 11 (1992) 405.
31. L.L. Stachó and M.I. Bán, Theor. Chim. Acta 83 (1992) 433.
32. L.L. Stachó and M.I. Bán, Theor. Chim. Acta 84 (1993) 535.
33. L.L. Stachó, Gy. Dömötör and M.I. Bán, Chem. Phys. Lett, (accepted for publication in 1999).
34. L.L. Stachó, Gy. Dömötör, M.I. Bán and T. Csendes, J. Mol. Struct. (Theochem) 398-399 (1997) 111.
35. J.E. Straub and J.K. Choi, J. Phys. Chem. 98 (1994) 10978.
36. A. Thomas, M.J. Field and D. Perahia, J. Mol. Biol. 261 (1996) 490.
37. A. Ulitsky and R. Elber, J. Chem. Phys. 92 (1990) 1510.
38. A. Ulitsky and D. Shalloway, J. Chem. Phys. 106 (1997) 10099.
39. J.C. Wang and K.A. Fichthorn, Langmuir 12 (1996) 139.
40. R.P. Wang and K.A. Fichthorn, Phys. Rev. B 48 (1993) 18288.