Explicit proton transfer in classical molecular dynamics simulations |
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Authors: | Maarten G. Wolf Gerrit Groenhof |
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Affiliation: | Computational Biomolecular Chemistry, Max Planck Institute for Biophysical Chemistry, Am Fa?berg 11, G?ttingen D‐37077, Germany |
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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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Keywords: | proton transfer λ ‐dynamics force field molecular dynamics MC excess proton |
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