Calculation of hydration free energy for a solute with many atomic sites using the RISM theory: A robust and efficient algorithm

Journal of Computational Chemistry

Volumn 18, Issue 10, 1997, Pages 1320-1326

  Kinoshita, Masahiro ^a   Okamoto, Yuko ^b   Hirata, Fumio ^b  

^a KYOTO UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

Algorithm; Hydration free energy; Jacobian matrix; Peptide; RISM theory

Indexed keywords

EID: 0000506853     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970730)18:10<1320::AID-JCC6>3.0.CO;2-P     Document Type: Article

References (19)

1. B. M. Pettitt and M. Karplus, Chem. Phys. Lett., 121, 194 (1985).
2. G. L. Ramé, W. F. Lau, and B. M. Pettitt, Int. J. Peptide Prot. Res., 35, 315 (1990).
3. A. Kitao, F. Hirata, and N. Gō, J. Phys. Chem., 97 10233 (1993).
4. M. Kinoshita and F. Hirata, J. Chem. Phys., 104, 8807 (1996).
5. M. Kinoshita and F. Hirata, J. Chem. Phys. 106, 5202 (1997).
6. J. Perkyns and B. M. Pettitt, Chem. Phys. Lett., 190, 626 (1992).
7. J. Perkyns and B. M. Pettitt, J. Chem. Phys., 97, 7656 (1992).
8. H. A. Yu and M. Karplus, J. Chem. Phys., 89, 2366 (1988).
9. H. A. Yu, B. Roux, and M. Karplus, J. Chem. Phys., 92, 5020 (1990).
10. M. Kinoshita and D. R. Bérard, J. Comput. Phys., 124, 230 (1996).
11. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 2nd Ed., Cambridge University Press, Cambridge, UK, 1992, pp. 34-40.
12. K. C. Ng, J. Chem. Phys., 61, 2680 (1974).
13. G. P. Morriss and D. MacGowan, Molec. Phys., 58, 745 (1986).
14. Z. Li and H. A. Scheraga, Proc. Natl. Acad. Sci. USA, 84, 6611 (1987).
15. Y. Okamoto, T. Kikuchi, and H. Kawai, Chem. Lett., 1275 (1992).
16. U. H. E. Hansmann and Y. Okamoto, J. Comput. Chem., 14, 1333 (1993).
17. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem., 91, 6269 (1987).
18. M. Kinoshita, Y. Okamoto, and F. Hirata, J. Chem. Phys. (in press).
19. W. H. Graham, E. S. Carter II, and R. P. Hicks, Biopolymers, 32, 1755 (1992).