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Explicit proton transfer in classical molecular dynamics simulations
Author(s) -
Wolf Maarten G.,
Groenhof Gerrit
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23536
Subject(s) - molecular dynamics , solvation , force field (fiction) , proton , limiting , statistical physics , field (mathematics) , dynamics (music) , chemical physics , chemistry , computational chemistry , physics , molecule , quantum mechanics , mathematics , mechanical engineering , acoustics , pure mathematics , engineering
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.