On-the-fly free energy parameterization via temperature accelerated molecular dynamics

Chemical Physics Letters

Volumn 547, Issue , 2012, Pages 114-119

  Abrams, Cameron F ^a   Vanden Eijnden, Eric ^b  

^a Drexel University   (United States)

^b NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCELERATED MOLECULAR DYNAMICS; COLLECTIVE VARIABLES; FREE ENERGY FUNCTION; GRADIENT ERRORS; MOLECULAR SIMULATIONS; MULTISCALES; ON-THE-FLY; OPTIMUM VALUE; PARAMETRIC CALCULATIONS;

FREE ENERGY; MOLECULAR STRUCTURE;

MOLECULAR DYNAMICS;

EID: 84866260588     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.07.064     Document Type: Article

References (23)

1. M. Sprik, and G. Ciccotti J. Chem. Phys. 109 1998 7737
2. S. Kumar, D. Bouzidia, R.H. Swendsen, P.A. Kollman, and J.M. Rosenberg J. Comput. Chem. 13 1992 1011
3. C. Jarzynski Phys. Rev. Lett. 78 1997 2690
4. S. Park, F. Khalili-Araghi, E. Tajkhorshid, and K. Schulten J. Chem. Phys. 119 2003 3559
5. A. Laio, and M. Parrinello Proc. Natl. Acad. Sci. USA 99 2002 12562
6. L. Maragliano, and E. Vanden-Eijnden J. Chem. Phys. 128 2008 184110
7. W.E.W. Ren, and E. Vanden-Eijnden Phys. Rev. B 66 2002 052301
8. L. Maragliano, A. Fischer, E. Vanden-Eijnden, and G. Ciccotti J. Chem. Phys. 125 2006 024106
9. L. Maragliano, and E. Vanden-Eijnden Chem. Phys. Lett. 426 2006 168
10. C. Abrams, and E. Vanden-Eijnden Proc. Natl. Acad. Sci. USA 107 2010 4961
11. J. Abrams, and M.E. Tuckerman J. Phys. Chem. B 112 2008 15742
12. L. Rosso, P. Minary, Z.W. Zhu, and M.E. Tuckerman J. Chem. Phys. 116 2002 4389
13. A.K. Soper Chem. Phys. 202 1996 295
14. D. Reith, M. Pütz, and F. Müller-Plathe J. Comput. Chem. 24 2003 1624
15. S. Izvekov, and G.A. Voth J. Chem. Phys. 123 2005 134105
16. S. Izvekov, and G.A. Voth J. Phys. Chem. B 109 2005 2469
17. W.G. Noid J. Chem. Phys. 128 2008 244114
18. A. Chaimovich, and M.S. Shell Phys. Chem. Chem. Phys. 11 2009 1901
19. W.E.B. Engquist Comm. Math. Sci. 1 2003 87
20. W.E.B. Engquist, X. Li, W. Ren, and E. Vanden-Eijnden Commun. Comput. Phys. 2 3 2007 367
21. S. Izvekov, and G.A. Voth J. Phys. Chem. B 109 7 2005 2469
22. J.D. Weeks, D. Chandler, and H.C. Andersen J. Chem. Phys. 54 12 1971 5237
23. D.J. Price, and C.L. Brooks III J. Chem. Phys. 121 20 2004 10096