Cover Image, Volume 35, Issue 8
Article first published online: 18 FEB 2014
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 8, pages i–ii, 30 March 2014
How to Cite
(2014), Cover Image, Volume 35, Issue 8. J. Comput. Chem., 35: i–ii. doi: 10.1002/jcc.23566
- Issue published online: 18 FEB 2014
- Article first published online: 18 FEB 2014
- Cited By
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.