6533b870fe1ef96bd12cfc61
RESEARCH PRODUCT
Explicit proton transfer in classical molecular dynamics simulations.
Gerrit GroenhofMaarten G. Wolfsubject
proton transferHydrogenThermodynamic equilibriumforce fieldSolvationWaterchemistry.chemical_elementGeneral ChemistryLimitingMolecular Dynamics Simulationλ-dynamicsexcess protonForce field (chemistry)Computational MathematicsMicroscopic reversibilityMolecular dynamicschemistryComputational chemistryChemical physicsThermodynamicsmolekyylidynamiikkaMCProtonsta116description
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 peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-01-01 |