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MCCE

  • Description

    (Multi-Conformation Continuum Electrostatics) a biophysics simulation program combining continuum electrostatics and molecular mechanics. In this program, the protein side chain motions are simulated explicitly while the dielectric effect of solvent and bulk protein material is modeled by continuum electrostatics.

  • Usage

    To list all executables provided by MCCE, run: $ sbgrid-list mcce Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install mcce Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    Y. Song, J. Mao, and M. Gunner. 2009. MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling. J Comput Chem. 30(14): 2231-2247.


    • *Full citation information available through

  • Keywords

    Analysis, Computational Chemistry

  • Default Versions

    Linux 64:  2.7 (7.5 MB)
    OS X INTEL:  2.7 (9.7 MB)

  • Other Versions

      Linux 64:

      2.2 (5.2 MB)

    • OS X INTEL:

      2.2 (3.0 MB)

  • Developers

    MCCE Developer Group, Marilyn Gunner

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