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Explicit proton transfer in classical molecular dynamics simulations

Authors

  • Maarten G. Wolf,

    1. Computational Biomolecular Chemistry, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, Göttingen D-37077, Germany
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  • Gerrit Groenhof

    Corresponding author
    1. Computational Biomolecular Chemistry, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, Göttingen D-37077, Germany
    Current affiliation:
    1. Nanoscience Center and Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland
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Abstract

We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field. © 2014 Wiley Periodicals, Inc.

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