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Journal Abstract Search

405 related items for PubMed ID: 15267476

  • 1. Calculating potentials of mean force from steered molecular dynamics simulations.
    Park S, Schulten K.
    J Chem Phys; 2004 Apr 01; 120(13):5946-61. PubMed ID: 15267476
    [Abstract] [Full Text] [Related]

  • 2. Calculating potentials of mean force and diffusion coefficients from nonequilibrium processes without Jarzynski's equality.
    Kosztin I, Barz B, Janosi L.
    J Chem Phys; 2006 Feb 14; 124(6):64106. PubMed ID: 16483195
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  • 4. Equilibrium free energy estimates based on nonequilibrium work relations and extended dynamics.
    Atilgan E, Sun SX.
    J Chem Phys; 2004 Dec 01; 121(21):10392-400. PubMed ID: 15549919
    [Abstract] [Full Text] [Related]

  • 5. Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems.
    Ytreberg FM, Zuckerman DM.
    J Comput Chem; 2004 Nov 15; 25(14):1749-59. PubMed ID: 15362132
    [Abstract] [Full Text] [Related]

  • 6. Springs and speeds in free energy reconstruction from irreversible single-molecule pulling experiments.
    Minh DD, McCammon JA.
    J Phys Chem B; 2008 May 15; 112(19):5892-7. PubMed ID: 18088108
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  • 8. Free energy surfaces from single-molecule force spectroscopy.
    Hummer G, Szabo A.
    Acc Chem Res; 2005 Jul 15; 38(7):504-13. PubMed ID: 16028884
    [Abstract] [Full Text] [Related]

  • 9. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
    [Abstract] [Full Text] [Related]

  • 10. Separation of time scale and coupling in the motion governed by the coarse-grained and fine degrees of freedom in a polypeptide backbone.
    Murarka RK, Liwo A, Scheraga HA.
    J Chem Phys; 2007 Oct 21; 127(15):155103. PubMed ID: 17949219
    [Abstract] [Full Text] [Related]

  • 11. Lessons learned about steered molecular dynamics simulations and free energy calculations.
    Boubeta FM, Contestín García RM, Lorenzo EN, Boechi L, Estrin D, Sued M, Arrar M.
    Chem Biol Drug Des; 2019 Jun 21; 93(6):1129-1138. PubMed ID: 30793836
    [Abstract] [Full Text] [Related]

  • 12. Stiff Spring Approximation Revisited: Inertial Effects in Nonequilibrium Trajectories.
    Nategholeslam M, Gray CG, Tomberli B.
    J Phys Chem B; 2017 Jan 19; 121(2):391-403. PubMed ID: 27959538
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  • 13. Ordering of limits in the Jarzynski equality.
    Pressé S, Silbey R.
    J Chem Phys; 2006 Feb 07; 124(5):054117. PubMed ID: 16468861
    [Abstract] [Full Text] [Related]

  • 14. Equilibrium information from nonequilibrium measurements in an experimental test of Jarzynski's equality.
    Liphardt J, Dumont S, Smith SB, Tinoco I, Bustamante C.
    Science; 2002 Jun 07; 296(5574):1832-5. PubMed ID: 12052949
    [Abstract] [Full Text] [Related]

  • 15. Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach.
    Lindberg GE, Berkelbach TC, Wang F.
    J Chem Phys; 2009 May 07; 130(17):174705. PubMed ID: 19425796
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  • 16. On the use of local diffusion models for path ensemble averaging in potential of mean force computations.
    Calderon CP.
    J Chem Phys; 2007 Feb 28; 126(8):084106. PubMed ID: 17343439
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  • 19. Adaptive steered molecular dynamics: validation of the selection criterion and benchmarking energetics in vacuum.
    Ozer G, Quirk S, Hernandez R.
    J Chem Phys; 2012 Jun 07; 136(21):215104. PubMed ID: 22697572
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