Explicit proton transfer in classical molecular dynamics simulations
Wolf, M., & Groenhof, G. (2014). Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry, 35 (8), 657-671. doi:10.1002/jcc.23536
Published inJournal of Computational Chemistry
DisciplineEpäorgaaninen ja analyyttinen kemia
© 2014 Wiley Periodicals, Inc. This is a final draft version of the article whose final and definitive form has been published by Wiley Periodicals.
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
PublisherJossey Bass, Ed. & Pub.