Explicit proton transfer in classical molecular dynamics simulations.

Wolf, M. G.; Groenhof, G.

doi:10.1002/jcc.23536

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Explicit proton transfer in classical molecular dynamics simulations.

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Wolf, M. G.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Groenhof, G.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Zitation

Wolf, M. G., & Groenhof, G. (2014). Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry, 35(8), 657-671. doi:10.1002/jcc.23536.

Zitierlink: https://hdl.handle.net/11858/00-001M-0000-0017-FD22-4

Zusammenfassung

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.