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    Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations

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    Date
    2018-01-04
    Author
    Bauer, Paul;
    Barrozo, Alexandre;
    Purg, Miha;
    Amrein, Beat Anton;
    Esguerra, Mauricio;
    Wilson, Philippe B.;
    Major, Dan Thomas;
    Aqvist, Johan;
    Kamerlin, Shina Caroline Lynn
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    Abstract
    Atomistic simulations have become one of the main approaches to study the chemistry and dynamics of biomolecular systems in solution. Chemical modelling is a powerful way to understand biochemistry, with a number of different programs available to perform specialized calculations. We present here Q6, a new version of the Q software package, which is a generalized package for empirical valence bond, linear interaction energy, and other free energy calculations. In addition to general technical improvements, Q6 extends the reach of the EVB implementation to fast approximations of quantum effects, extended solvent descriptions and quick estimation of the contributions of individual residues to changes in the activation free energy of reactions.
    Description
    Open access article
    Citation : Bauer, P., et al. (2018) Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX, 7, pp. 388-395
    URI
    http://hdl.handle.net/2086/15064
    DOI
    https://doi.org/10.1016/j.softx.2017.12.001
    ISSN : 2352-7110
    Research Group : Chemistry for Health
    Research Institute : Leicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)
    Peer Reviewed : Yes
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    • Leicester School of Pharmacy [1197]

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