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Journal Abstract Search

409 related items for PubMed ID: 18647014

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  • 2. 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 07; 129(1):014105. PubMed ID: 18624468
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  • 3. On the simulated scaling based free energy simulations: Adaptive optimization of the scaling parameter intervals.
    Zheng L, Yang W.
    J Chem Phys; 2008 Sep 28; 129(12):124107. PubMed ID: 19045006
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  • 9. 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 07; 127(9):094101. PubMed ID: 17824726
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  • 11. Accelerating flat-histogram methods for potential of mean force calculations.
    Janosi L, Doxastakis M.
    J Chem Phys; 2009 Aug 07; 131(5):054105. PubMed ID: 19673549
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  • 12. A simple method of estimating sampling consistency based on free energy map distance.
    Son WJ, Jang S, Shin S.
    J Mol Graph Model; 2008 Oct 07; 27(3):321-5. PubMed ID: 18619879
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  • 14. Calculation of absolute protein-ligand binding free energy using distributed replica sampling.
    Rodinger T, Howell PL, Pomès R.
    J Chem Phys; 2008 Oct 21; 129(15):155102. PubMed ID: 19045232
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  • 15. Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights.
    Kim JG, Fukunishi Y, Kidera A, Nakamura H.
    J Chem Phys; 2004 Sep 22; 121(12):5590-601. PubMed ID: 15366981
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  • 18. Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.
    Li H, Yang W.
    J Chem Phys; 2007 Mar 21; 126(11):114104. PubMed ID: 17381193
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  • 19. A divide-and-conquer strategy to improve diffusion sampling in generalized ensemble simulations.
    Min D, Yang W.
    J Chem Phys; 2008 Mar 07; 128(9):094106. PubMed ID: 18331086
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  • 20. 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 28; 126(16):164106. PubMed ID: 17477588
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