One-step perturbation methods for solvation free energies of polar solutes

Journal of Physical Chemistry B

Volumn 105, Issue 45, 2001, Pages 11264-11274

  Pitera, Jed W ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

POLAR SOLUTES;

BINDING ENERGY; COMPUTER SIMULATION; PERTURBATION TECHNIQUES; PROTEINS; SOLUTIONS;

FREE ENERGY;

EID: 0035892155     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012003j     Document Type: Article

References (19)

1. Zwanzig, R.W. J. Chem. Phys. 1954, 22, 1420-1426.
2. Jorgensen, W.L.; Ravimohan, C. J. Chem. Phys. 1983, 83, 3050-3054.
3. th Int. Roundtable, 11-13 April 1994, Turnberry, Scotland; Dean, P.M., Jolles, G., Newton, C.G., Eds.; Academic Press: New York, 1995; pp 185-200.
4. Straatsma, T.P.; Berendsen, H.J.C.; Postma, J.P.M. J. Chem. Phys. 1986, 85, 6720-6727.
5. van Gunsteren, W.F.; Billeter, S.R.; Eising, A.A.; Hünenberger, P.H.; Krüger, P.; Mark, A.E.; Scott, W.R.P.; Tironi, I.G. Biomolecular Simulation: The GROMOS96 Manual and User Guide; Vdf Hochschulverlag AG an der ETH Zürich: Zürich, 1996.
6. Cornell, W.D.; Cieplak, P.; Bayly, C.I.; Gould, I.R.; Merz, K.M.; Ferguson, D.M.; Spellmeyer, D.C.; Fox, T.; Caldwell, J.W.; Kollman, P.A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
7. Beveridge, D.C.; DiCapua, F.M. Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 431-492.
8. Beutler, T.C.; Mark, A.E.; van Schaik, R.C.; Gerber, P.R.; van Gunsteren, W.F. Chem. Phys. Lett. 1994, 222, 529-539.
9. Mark, A.E.; Xu, Y.; Liu, H.; van Gunsteren, W.F. Acta Biochim. Polonica. 1995, 42, 525-536.
10. Liu, H.; Mark, A.E.; van Gunsteren, W.F. J. Phys. Chem. 1996, 100, 9485-9494.
11. Oostenbrink, B.C.; Pitera, J.W.; van Lipzig, M.M.H.; Meerman, J.H.N.; van Gunsteren, W.F. J. Med. Chem. 2000, 43, 4594-4605.
12. Schäfer, H.; van Gunsteren, W.F.; Mark, A.E. J. Comput. Chem. 1999, 20, 1604-1617.
13. Pangali, C.; Rao, M.; Berne, B.J. Chem. Phys. Lett. 1978, 55, 413-417.
14. Scott, W.R.P.; Hünenberger, P.H.; Tironi, I.G.; Mark, A.E.; Billeter, S.R.; Fennen, J.; Torda, A.E.; Huber, T.; Krüger, P.; van Gunsteren, W.F. J. Phys. Chem. A 1999, 103, 3596-3607.
15. Berendsen, H.J.C.; Postma, J.P.M.; van Gunsteren, W.F.; Hermans, J. In Intermolecular Forces; Pullman, B., ed.; Reidel: Dordrecht, The Netherlands, 1981; pp 331-342.
16. Berendsen, H.J.C.; Postma, J.P.M.; van Gunsteren, W.F.; DiNola, A.; Haak, J.R. J. Chem. Phys. 1984, 81, 3684-3690.
17. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H.J.C. J. Comput. Phys. 1977, 23, 327-341.
18. Tironi, I.G.; Sperb, R.; Smith, P.E.; van Gunsteren, W.F. J. Chem. Phys. 1995, 102, 5451-5459.
19. Beutler, T.C.; Béguelin, D.R.; van Gunsteren, W.F. J. Chem. Phys. 1995, 102, 3787-3793.