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Cover Image, Volume 35, Issue 8 Journal of Computational Chemistry 35

Article first published online: 18 FEB 2014 | DOI: 10.1002/jcc.23566

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The cover illustrates the explicit proton transfer in classical molecular dynamics simulations. To simulate the proton transfer, Maarten Wolf and Gerrit Groenhof on page 657 introduce a newly developed hydrogen dynamics protocol, which combines λ dynamics with Monte Carlo. At regular time steps, Monte Carlo sampling is used to select a unique donor–acceptor pair. In the intervals between these selection steps, λ dynamics is used to model the dynamics of the proton transfer between the donor and the acceptor.

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