Theory of a Systematic Computational Error in Free Energy Differences

Physical Review Letters

Volumn 89, Issue 18, 2002, Pages

  Zuckerman, Daniel M ^a   Woolf, Thomas B ^a  

^a JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC STABILITY; COMPUTATIONAL METHODS; ERRORS; EXTRAPOLATION; HAMILTONIANS; MOLECULES; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION; TEMPERATURE;

FINITE SAMPLING ERROR; FREE ENERGY DIFFERENCE; MOLECULAR SYSTEMS; SYSTEMATIC COMPUTATIONAL ERROR;

FREE ENERGY;

BIOLOGICAL MODEL; CHEMICAL MODEL; ENERGY TRANSFER; PROCEDURES; STATISTICS; THEORETICAL MODEL;

ENERGY TRANSFER; MODELS, BIOLOGICAL; MODELS, CHEMICAL; MODELS, THEORETICAL; STATISTICS AS TOPIC;

EID: 18744379822     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.180602     Document Type: Article

References (24)

1. S.B. Singh, Ajay, D.E. Wemmer, and P.A. Kollman, Proc. Natl. Acad. Sci. U.S.A.PNASA6 91, 7673 (1994).
2. C. Jarzynski, Phys. Rev. Lett.10.1103/PhysRevLett.78.2690 78, 2690 (1997)
3. C. JarzynskiPhys. Rev. EPLEEE810.1103/PhysRevE.56.5018 56, 5018 (1997).
4. A.D. Bruce, N.B. Wilding, and G.J. Ackland, Phys. Rev. Lett.10.1103/PhysRevLett.79.3002 79, 3002 (1997).
5. M. de Koning, A. Antonelli, and S. Yip, Phys. Rev. Lett.10.1103/PhysRevLett.83.3973 83, 3973 (1999).
6. G. Hummer and A. Szabo, Proc. Natl. Acad. Sci. U.S.A.PNASA610.1073/pnas.071034098 98, 3658 (2001).
7. C. Jarzynski, Proc. Natl. Acad. Sci. U.S.A.PNASA610.1073/pnas.081074598 98, 3636 (2001).
8. B. Isralewitz, M. Gao, and K. Schulten, Curr. Opin. Struct. Biol.10.1016/S0959-440X(00)00194-9 11, 224 (2001).
9. J. Liphardt et al, Science10.1126/science.1071152 296, 1832 (2002).
10. D.M. Zuckerman and T.B. Woolf, Chem. Phys. Lett.10.1016/S0009-2614(01)01397-5 351, 445 (2002).
11. W.P. Reinhardt and J.E. Hunter, J. Chem. Phys.JCPSA610.1063/1.463235 97, 1599 (1992).
12. P.A. Kollman, Chem. Rev. 93, 2395 (1993).
13. R.H. Wood, W.C.F. Mühlbauer, and P.T. Thompson, J. Phys. Chem. 95, 6670 (1991).
14. A.M. Ferrenberg, D.P. Landau, and K. Binder, J. Stat. Phys. 63, 867 (1991).
15. J.G. Kirkwood, J. Chem. Phys.JCPSA6 3, 300 (1935).
16. A.D. Stone and J.D. Joannopoulos, Phys. Rev. EPLEEE8 25, 2400 (1982).
17. D.M. Zuckerman and T.B. Woolf, physics/0208015 (unpublished).
18. C. Jarque and B. Tidor, J. Phys. Chem. B10.1021/jp9716795 101, 9402 (1997).
19. W. Feller, An Introduction to Probability Theory and Its Applications (Wiley, New York, 1971), Vol.�2.
20. V.M. Zolotarev, One-Dimensional Stable Distributions (American Mathematical Society, Providence, 1986).
21. V.V. Uchaikin and V.M. Zolotarev, Chance and Stability: Stable Distributions and Their Applications (VSP, Utrecht, 1999).
22. M.F. Shlesinger, G.M. Zaslavsky, and U. Frisch, Lévy Flights and Related Topics in Physics (Springer, Berlin, 1995).
23. G. Christoph and W. Wolf, Convergence Theorems with a Stable Limit Law (Akadmie Verlag, Berlin, 1992).
24. H. Meirovitch, J. Chem. Phys.JCPSA610.1063/1.480050 111, 7215 (1999).