Search Results - "Speidel, Joshua A."

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  1. 1
    Automatic Determination of Stepsize Parameters in Monte Carlo Simulation Tested on a Bromodomain-Binding Octapeptide

    Automatic Determination of Stepsize Parameters in Monte Carlo Simulation Tested on a Bromodomain-Binding Octapeptide by Banfelder, Jason R., Speidel, Joshua A., Mezei, Mihaly

    Published in Algorithms (01-03-2009)
    “…The proportional integral controller, commonly used in engineering applications for process control, has been implemented for the tuning of the stepsizes in…”
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  2. 2
    Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations

    Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations by Speidel, Joshua A, Banfelder, Jason R, Mezei, Mihaly

    Published in Journal of chemical theory and computation (01-09-2006)
    “…We present automated methods for determining the value of Adams' B parameter corresponding to a target solvent density in grand canonical ensemble Monte Carlo…”
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  3. 3
    Computational approaches to structure based ligand design: An illustration for P/CAF Bromodomain ligands

    Computational approaches to structure based ligand design: An illustration for P/CAF Bromodomain ligands by Speidel, Joshua A

    Published 2007
    “…This thesis describes theoretical and computational efforts to quantify the relationship between the P/CAF Bromodomain (Brd), and selective small molecule…”
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    Dissertation
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