Explicit proton transfer in classical molecular dynamics simulations
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
Main Authors
Format
Articles
Research article
Published
2014
Series
Subjects
Publication in research information system
Publisher
Jossey Bass, Ed. & Pub.
Original source
http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-201407312264Use this for linking
Review status
Peer reviewed
ISSN
0192-8651
DOI
https://doi.org/10.1002/jcc.23536
Language
English
Published in
Journal of Computational Chemistry
Citation
- Wolf, M. G., & Groenhof, G. (2014). Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry, 35(8), 657-671. https://doi.org/10.1002/jcc.23536
License
Copyright© 2014 Wiley Periodicals, Inc. This is a final draft version of the article whose final and definitive form has been published by Wiley Periodicals.