Estimating the relative free energy of different molecular states with respect to a single reference state

Journal of Physical Chemistry

Volumn 100, Issue 22, 1996, Pages 9485-9494

  Liu, Haiyan ^a   Mark, Alan E ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DESIGN; DRUG PRODUCTS; MOLECULAR STRUCTURE; PHENOLS;

DRUG DESIGN; MOLECULAR STATES; REFERENCE STATE;

FREE ENERGY;

EID: 0030134642     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9605212     Document Type: Article

References (19)

1. Beveridge, D. L.; DiCapua, F. M. Annti. Rev. Biophys. Biophys. Chem. 1989, 18, 431.
2. Jorgensen, W. L. Cliemtracts: Org. Chem. 1991, 4, 91
3. van Gunsteren, W. F.; Beutler, T. C; Fraternali, F.; King, P. M.; Mark, A. E. In Computer simulation of biomolecular systems, theoretical and experimental applications; van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; ESCOM Science Publishers; Leiden, The Netherlands, 1993, Vol. 2, pp 315-348.
4. Mitchell, M. J.; McCammon, J. A. J. Comput. Chem. 1991, 12, 271.
5. Burger, M. T.; Armstrong, A.; Guarnieri, F.; McDonald, D. Q.; Still, W. C. J. Am. Chem. Soc. 1994, 116, 3593.
6. Gerber, P. R.; Mark, A. E.; van Gunsteren, W. F. J. ComputorAided Mol. Des. 1993, 7, 305.
7. Smith, P. E.; van Gunsteren, W. F. J. Chem. Phys. 1994,700,577.
8. Levy, R. M.; Belhadj, M.; Kitchen, D. B. J. Chem. Phys. 1991 95, 3627.
9. King, G.; Barford, R. A. J. Phys. Chem. 1993, 97, 8798.
10. Mark, A. E.; van Helden, S. P.; Smith, P. E.; Janssen, L. H. M.; van Gunsteren, W. F. J. Am. Chem. Soc. 1994, 116, 6293.
11. Kirkwood, J. G. J. Chem. Phys. 1935, 3, 300.
12. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.
13. Jorgensen, W.; Ravimohan, C. J. Chem. Phys. 1985, 83, 3050.
14. Mezei, M.; Beveridge, D. L. Ann. N.Y. Acad. Sei. 1986, 482, 1.
15. Cross, A. J. Chem. Phys. Lett. 1986, 128, 198.
16. Beutler, T. C.; Mark, A. E.; van Schaik, R. C.; Gerber, P. R.; van Gunsteren, W. F. Chem. Phys. Lett. 1994, 222, 529.
17. Berendsen, H. J. C.; Grigëra, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
18. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981; pp 331-342 .
19. van Gunsteren, \V. F.; Berendsen, H. J. C. Groningen Molecular Simulation Library Manual; Biomos, University of Groningen, The Netherlands, 1987.