These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

160 related articles for article (PubMed ID: 16821906)

  • 1. Analysis of the statistical error in umbrella sampling simulations by umbrella integration.
    Kästner J; Thiel W
    J Chem Phys; 2006 Jun; 124(23):234106. PubMed ID: 16821906
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".
    Kästner J; Thiel W
    J Chem Phys; 2005 Oct; 123(14):144104. PubMed ID: 16238371
    [TBL] [Abstract][Full Text] [Related]  

  • 3. An efficient umbrella potential for the accurate calculation of free energies by molecular simulation.
    Wu D
    J Chem Phys; 2010 Jul; 133(4):044115. PubMed ID: 20687641
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Efficient calculation of low energy statistical rates for gas phase dissociation using umbrella sampling.
    Mella M
    J Chem Phys; 2006 Mar; 124(10):104302. PubMed ID: 16542074
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Umbrella integration in two or more reaction coordinates.
    Kästner J
    J Chem Phys; 2009 Jul; 131(3):034109. PubMed ID: 19624183
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Biased sampling of nonequilibrium trajectories: can fast switching simulations outperform conventional free energy calculation methods?
    Oberhofer H; Dellago C; Geissler PL
    J Phys Chem B; 2005 Apr; 109(14):6902-15. PubMed ID: 16851777
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation.
    Tan TB; Schultz AJ; Kofke DA
    J Chem Phys; 2010 Jun; 132(21):214103. PubMed ID: 20528014
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Systematic and statistical error in histogram-based free energy calculations.
    Kobrak MN
    J Comput Chem; 2003 Sep; 24(12):1437-46. PubMed ID: 12868109
    [TBL] [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; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Essential energy space random walks to accelerate molecular dynamics simulations: convergence improvements via an adaptive-length self-healing strategy.
    Zheng L; Yang W
    J Chem Phys; 2008 Jul; 129(1):014105. PubMed ID: 18624468
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Determination of conformational free energies of peptides by multidimensional adaptive umbrella sampling.
    Wang J; Gu Y; Liu H
    J Chem Phys; 2006 Sep; 125(9):094907. PubMed ID: 16965119
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Adaptively biased molecular dynamics for free energy calculations.
    Babin V; Roland C; Sagui C
    J Chem Phys; 2008 Apr; 128(13):134101. PubMed ID: 18397047
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Minimum free energy pathways and free energy profiles for conformational transitions based on atomistic molecular dynamics simulations.
    van der Vaart A; Karplus M
    J Chem Phys; 2007 Apr; 126(16):164106. PubMed ID: 17477588
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Absolute free energy calculations by thermodynamic integration in four spatial dimensions.
    Rodinger T; Howell PL; Pomès R
    J Chem Phys; 2005 Jul; 123(3):34104. PubMed ID: 16080727
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Essential energy space random walk via energy space metadynamics method to accelerate molecular dynamics simulations.
    Li H; Min D; Liu Y; Yang W
    J Chem Phys; 2007 Sep; 127(9):094101. PubMed ID: 17824726
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Multiple Markov transition matrix method: obtaining the stationary probability distribution from multiple simulations.
    Sakuraba S; Kitao A
    J Comput Chem; 2009 Sep; 30(12):1850-8. PubMed ID: 19090573
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Rapid free energy calculation of peptide self-assembly by REMD umbrella sampling.
    Wolf MG; Jongejan JA; Laman JD; de Leeuw SW
    J Phys Chem B; 2008 Oct; 112(43):13493-8. PubMed ID: 18841883
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method.
    Khavrutskii IV; Dzubiella J; McCammon JA
    J Chem Phys; 2008 Jan; 128(4):044106. PubMed ID: 18247929
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations.
    Marsili S; Barducci A; Chelli R; Procacci P; Schettino V
    J Phys Chem B; 2006 Jul; 110(29):14011-3. PubMed ID: 16854090
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Umbrella integration with higher-order correction terms.
    Kästner J
    J Chem Phys; 2012 Jun; 136(23):234102. PubMed ID: 22779576
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.